Mercurial > repos > bgruening > rdock_rbcavity

annotate test-data/poses.sdf @ 7:7e5c2e4bc227 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:44:40 -0400
parents 5f73eb32ddbf
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
3 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
4 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
5 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
6 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
7 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
8 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
9 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
10 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
11 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
12 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
13 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
14 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
15 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
16 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
17 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
18 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
19 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
20 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
21 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
22 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
23 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
24 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
25 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
26 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
27 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
28 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
29 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
30 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
31 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
32 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
33 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
34 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
35 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
36 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
37 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
38
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
39 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
40 0.258377
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
41
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
42 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
43 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
44 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
45 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
46 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
47 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
48 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
49 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
50 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
51 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
52 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
53 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
54 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
55 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
56 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
57 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
58 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
59 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
60 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
61 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
62 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
63 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
64 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
65 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
66 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
67 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
68 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
69 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
70 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
71 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
72 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
73 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
74 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
75 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
76 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
77 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
78 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
79 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
80
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
81 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
82 0.047733
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
83
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
84 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
85 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
86 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
87 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
88 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
89 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
90 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
91 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
92 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
93 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
94 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
95 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
96 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
97 6.2752 -0.1245 22.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
98 6.6158 1.2351 22.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
99 6.7706 1.8280 21.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
100 6.5661 1.0857 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
101 6.1791 -0.2435 20.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
102 5.8852 -1.2650 18.5471 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
103 6.0149 -0.8371 21.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
104 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
105 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
106 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
107 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
108 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
109 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
110 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
111 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
112 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
113 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
114 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
115 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
116 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
117 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
118 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
119 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
120 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
121 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
122
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
123 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
124 0.036412
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
125
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
126 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
127 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
128 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
129 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
130 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
131 4.8752 2.7684 22.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
132 5.2407 1.6165 23.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
133 6.2815 1.9347 24.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
134 6.8099 0.6447 24.7112 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
135 5.6691 -0.1167 25.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
136 7.6374 -0.2606 23.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
137 8.4391 -1.3825 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
138 9.4574 -2.3951 23.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
139 6.8550 -0.7145 22.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
140 6.2296 -1.9741 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
141 5.4979 -2.3632 21.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
142 5.3890 -1.5139 20.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
143 6.0392 -0.2872 20.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
144 5.9109 0.8758 18.7232 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
145 6.7787 0.1013 21.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
146 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
147 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
148 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
149 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
150 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
151 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
152 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
153 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
154 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
155 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
156 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
157 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
158 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
159 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
160 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
161 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
162 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
163 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
164
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
165 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
166 0.034355
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
167
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
168 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
169 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
170 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
171 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
172 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
173 12.0159 0.4308 24.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
174 11.2305 -0.3527 23.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
175 9.8756 -0.4178 24.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
176 9.0421 -1.2686 23.3667 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
177 9.4897 -2.7379 23.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
178 7.4903 -1.0977 23.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
179 7.0272 -1.2508 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
180 5.2710 -1.0815 25.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
181 6.8920 0.1094 22.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
182 6.5737 1.3162 23.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
183 6.0599 2.4139 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
184 5.8254 2.3312 21.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
185 6.0822 1.1358 20.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
186 5.7577 1.0025 18.8754 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
187 6.5877 0.0336 21.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
188 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
189 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
190 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
191 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
192 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
193 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
194 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
195 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
196 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
197 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
198 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
199 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
200 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
201 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
202 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
203 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
204 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
205 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
206
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
207 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
208 0.146235
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
209
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
210 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
211 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
212 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
213 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
214 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
215 -1.8683 -2.5290 20.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
216 -1.0711 -1.5304 20.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
217 -1.3717 -0.2402 20.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
218 -0.5452 0.8331 21.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
219 -0.8592 2.2292 20.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
220 -0.6688 0.7629 22.7352 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
221 0.2088 1.8151 23.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
222 0.1293 1.7642 25.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
223 -2.1183 0.6446 23.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
224 -2.6409 -0.5652 23.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
225 -3.9465 -0.6537 24.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
226 -4.7785 0.4595 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
227 -4.3048 1.6514 23.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
228 -5.4281 3.1729 23.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
229 -3.0031 1.7411 23.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
230 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
231 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
232 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
233 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
234 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
235 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
236 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
237 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
238 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
239 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
240 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
241 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
242 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
243 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
244 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
245 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
246 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
247 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
248
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
249 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
250 0.016716
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
251
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
252 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
253 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
254 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
255 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
256 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
257 0.9580 8.5067 21.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
258 1.7688 9.6438 21.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
259 2.3660 9.5315 23.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
260 3.2742 10.7457 23.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
261 3.9229 10.6460 24.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
262 4.3215 11.0024 22.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
263 5.1045 12.3359 22.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
264 6.4302 12.2991 23.5128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
265 5.1874 9.7749 21.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
266 5.0809 9.1117 20.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
267 5.8916 8.0186 20.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
268 6.8178 7.5392 21.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
269 6.9069 8.1428 22.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
270 8.1541 7.4954 23.6747 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
271 6.0919 9.2302 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
272 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
273 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
274 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
275 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
276 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
277 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
278 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
279 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
280 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
281 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
282 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
283 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
284 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
285 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
286 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
287 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
288 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
289 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
290
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
291 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
292 0.032918
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
293
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
294 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
295 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
296 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
297 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
298 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
299 5.1405 1.9522 13.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
300 3.9897 2.5244 14.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
301 4.1117 3.9481 14.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
302 2.8571 4.5499 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
303 2.9631 6.0816 14.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
304 1.5123 4.0583 14.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
305 0.2448 4.5705 14.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
306 -1.3130 4.1031 14.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
307 1.4685 4.1888 12.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
308 1.6334 3.0791 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
309 1.5620 3.2040 10.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
310 1.3475 4.4470 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
311 1.2331 5.5654 10.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
312 0.9526 7.2665 9.9251 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
313 1.3127 5.4456 12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
314 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
315 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
316 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
317 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
318 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
319 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
320 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
321 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
322 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
323 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
324 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
325 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
326 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
327 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
328 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
329 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
330 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
331 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
332
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
333 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
334 0.006152
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
335
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
336 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
337 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
338 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
339 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
340 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
341 14.4662 6.3322 34.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
342 13.9059 5.0371 34.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
343 12.4775 5.1077 34.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
344 11.8873 3.6877 34.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
345 12.0974 3.0629 36.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
346 10.3923 3.6134 34.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
347 10.1405 4.3504 32.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
348 8.4388 4.4019 32.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
349 9.7641 2.2083 34.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
350 9.9945 1.2104 33.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
351 9.4443 -0.0689 33.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
352 8.6264 -0.3832 34.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
353 8.3415 0.5980 35.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
354 7.2206 0.1903 37.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
355 8.8827 1.8805 35.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
356 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
357 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
358 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
359 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
360 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
361 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
362 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
363 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
364 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
365 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
366 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
367 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
368 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
369 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
370 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
371 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
372 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
373 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
374
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
375 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
376 0.015375
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
377
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
378 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
379 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
380 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
381 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
382 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
383 -2.2290 39.7636 9.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
384 -0.9365 39.4595 10.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
385 -0.0174 39.2247 8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
386 1.3797 38.9258 9.5649 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
387 2.3815 38.6621 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
388 1.8856 40.0109 10.5844 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
389 3.2110 39.6176 11.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
390 3.8377 40.8167 12.4618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
391 1.8361 41.4556 10.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
392 2.8116 41.9609 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
393 2.7405 43.2622 8.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
394 1.7043 44.1073 9.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
395 0.7579 43.6508 9.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
396 -0.6523 44.7921 10.4817 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
397 0.8308 42.3535 10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
398 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
399 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
400 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
401 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
402 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
403 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
404 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
405 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
406 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
407 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
408 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
409 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
410 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
411 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
412 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
413 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
414 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
415 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
416
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
417 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
418 0.001560
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
419
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
420 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
421 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
422 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
423 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
424 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
425 39.4363 -18.1255 11.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
426 38.8590 -17.3465 12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
427 39.6446 -16.1764 12.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
428 38.9895 -15.3309 13.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
429 39.8187 -14.0668 14.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
430 37.4716 -15.0180 13.5154 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
431 36.7677 -14.3140 14.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
432 35.0426 -13.9280 14.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
433 37.1875 -14.3984 12.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
434 37.4093 -13.0340 11.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
435 37.1768 -12.4894 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
436 36.6920 -13.2874 9.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
437 36.4160 -14.6244 9.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
438 35.7448 -15.7217 8.4326 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
439 36.6390 -15.1702 11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
440 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
441 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
442 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
443 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
444 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
445 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
446 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
447 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
448 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
449 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
450 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
451 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
452 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
453 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
454 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
455 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
456 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
457 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
458
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
459 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
460 0.004649
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
461
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
462 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
463 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
464 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
465 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
466 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
467 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
468 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
469 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
470 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
471 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
472 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
473 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
474 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
475 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
476 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
477 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
478 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
479 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
480 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
481 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
482 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
483 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
484 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
485 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
486 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
487 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
488 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
489 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
490 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
491 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
492 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
493 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
494 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
495 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
496 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
497 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
498 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
499 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
500
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
501 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
502 0.000052
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
503
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
504 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
505 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
506 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
507 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
508 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
509 47.6411 60.8699 -16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
510 46.5645 60.3889 -17.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
511 46.3595 61.2411 -18.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
512 45.2056 60.6963 -19.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
513 44.8910 61.6601 -20.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
514 45.4289 59.2170 -19.7121 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
515 46.7681 59.0134 -20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
516 47.0755 57.3513 -21.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
517 45.1160 58.1486 -18.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
518 43.8041 57.7025 -18.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
519 43.5355 56.7122 -17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
520 44.5681 56.1540 -16.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
521 45.8645 56.6128 -16.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
522 47.2801 55.8720 -15.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
523 46.1356 57.6088 -17.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
524 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
525 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
526 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
527 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
528 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
529 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
530 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
531 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
532 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
533 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
534 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
535 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
536 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
537 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
538 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
539 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
540 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
541 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
542
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
543 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
544 0.003835
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
545
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
546 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
547 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
548 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
549 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
550 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
551 9.1358 -8.5393 9.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
552 8.7861 -9.7485 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
553 9.9621 -10.4709 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
554 9.5655 -11.7859 7.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
555 10.8165 -12.5805 7.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
556 8.5390 -12.6450 8.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
557 7.9974 -13.8769 7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
558 7.1013 -13.5001 6.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
559 8.9770 -12.9304 9.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
560 9.9023 -13.9434 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
561 10.3148 -14.1736 11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
562 9.7964 -13.4136 12.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
563 8.8439 -12.4429 12.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
564 8.1194 -11.4075 13.5528 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
565 8.4227 -12.2159 10.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
566 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
567 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
568 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
569 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
570 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
571 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
572 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
573 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
574 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
575 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
576 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
577 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
578 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
579 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
580 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
581 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
582 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
583 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
584
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
585 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
586 0.005186
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
587
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
588 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
589 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
590 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
591 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
592 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
593 -225.1271 105.3291 274.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
594 -225.1459 106.7364 274.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
595 -224.3090 107.0863 273.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
596 -224.3611 108.6066 273.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
597 -223.4062 109.0137 272.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
598 -225.8188 109.1603 273.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
599 -226.5873 108.4648 272.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
600 -228.2386 109.0745 271.7561 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
601 -226.6193 109.3266 274.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
602 -226.4512 110.4407 275.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
603 -227.2035 110.5960 276.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
604 -228.1306 109.6297 276.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
605 -228.2789 108.4965 276.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
606 -229.5279 107.1661 276.6151 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
607 -227.5223 108.3337 274.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
608 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
609 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
610 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
611 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
612 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
613 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
614 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
615 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
616 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
617 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
618 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
619 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
620 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
621 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
622 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
623 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
624 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
625 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
626
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
627 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
628 0.002294
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
629
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
630 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
631 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
632 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
633 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
634 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
635 23.7738 -11.7155 34.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
636 24.4713 -11.2883 32.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
637 23.9518 -10.0391 32.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
638 24.7293 -9.5834 31.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
639 24.1843 -8.2423 30.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
640 26.2885 -9.5699 31.4518 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
641 27.0790 -9.2753 30.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
642 26.8627 -10.4686 28.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
643 26.7568 -8.7808 32.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
644 27.1487 -9.4208 33.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
645 27.5999 -8.6972 34.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
646 27.6504 -7.3089 34.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
647 27.2208 -6.6508 33.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
648 27.2720 -4.7612 33.7366 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
649 26.7609 -7.3707 32.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
650 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
651 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
652 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
653 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
654 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
655 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
656 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
657 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
658 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
659 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
660 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
661 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
662 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
663 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
664 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
665 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
666 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
667 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
668
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
669 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
670 0.008624
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
671
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
672 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
673 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
674 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
675 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
676 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
677 48.6441 -38.5522 13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
678 49.2712 -37.2974 13.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
679 50.5052 -37.2100 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
680 51.1767 -35.8552 13.8674 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
681 52.5012 -35.7375 14.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
682 51.3331 -35.5416 12.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
683 51.8429 -34.1002 12.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
684 50.7755 -32.7855 12.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
685 52.0346 -36.6556 11.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
686 51.3179 -37.5712 10.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
687 51.9662 -38.5579 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
688 53.3503 -38.6754 10.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
689 54.0767 -37.8182 10.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
690 55.9605 -37.9720 10.9231 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
691 53.4313 -36.8362 11.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
692 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
693 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
694 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
695 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
696 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
697 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
698 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
699 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
700 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
701 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
702 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
703 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
704 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
705 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
706 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
707 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
708 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
709 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
710
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
711 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
712 0.004317
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
713
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
714 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
715 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
716 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
717 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
718 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
719 1.5472 24.8656 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
720 1.3765 23.4772 19.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
721 1.9877 22.6953 20.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
722 1.7868 21.1988 19.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
723 2.5751 20.3405 20.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
724 0.2754 20.7781 19.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
725 -0.5541 21.1314 21.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
726 -2.2658 20.6263 20.9784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
727 -0.3905 21.1474 18.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
728 -1.1514 22.3216 18.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
729 -1.7254 22.6615 17.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
730 -1.5765 21.8253 15.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
731 -0.8745 20.6360 16.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
732 -0.6725 19.4808 14.5819 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
733 -0.3069 20.2888 17.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
734 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
735 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
736 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
737 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
738 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
739 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
740 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
741 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
742 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
743 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
744 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
745 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
746 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
747 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
748 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
749 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
750 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
751 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
752
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
753 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
754 0.018515
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
755
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
756 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
757 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
758 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
759 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
760 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
761 16.5629 55.7914 18.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
762 15.5779 55.0235 19.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
763 15.1995 55.6669 20.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
764 14.1258 54.8306 20.9470 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
765 13.7883 55.4444 22.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
766 12.8499 54.5615 20.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
767 12.2729 55.8462 19.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
768 11.5443 57.0236 20.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
769 12.9745 53.3432 19.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
770 13.4213 53.4639 17.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
771 13.5590 52.3492 16.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
772 13.2310 51.0811 17.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
773 12.7390 50.9409 18.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
774 12.2768 49.2236 19.3679 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
775 12.5919 52.0542 19.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
776 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
777 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
778 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
779 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
780 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
781 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
782 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
783 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
784 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
785 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
786 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
787 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
788 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
789 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
790 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
791 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
792 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
793 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
794
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
795 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
796 0.001864
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
797
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
798 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
799 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
800 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
801 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
802 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
803 -7.0211 20.1695 14.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
804 -6.8218 18.7746 14.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
805 -7.1154 18.0511 15.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
806 -6.8923 16.5468 15.7116 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
807 -5.4035 16.2531 15.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
808 -7.5184 15.6390 16.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
809 -7.4718 14.1213 16.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
810 -8.1519 13.0398 17.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
811 -7.0738 16.0052 18.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
812 -7.9020 16.7281 19.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
813 -7.5007 17.0285 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
814 -6.2484 16.6363 20.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
815 -5.3920 15.9674 20.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
816 -3.6795 15.4366 20.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
817 -5.7865 15.6730 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
818 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
819 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
820 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
821 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
822 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
823 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
824 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
825 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
826 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
827 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
828 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
829 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
830 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
831 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
832 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
833 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
834 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
835 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
836
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
837 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
838 0.002679
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
839
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
840 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
841 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
842 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
843 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
844 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
845 11.7547 95.6336 78.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
846 11.4971 95.2849 80.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
847 12.1954 94.0867 80.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
848 11.8950 93.7175 81.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
849 10.4171 93.3306 82.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
850 12.8772 92.6401 82.4444 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
851 14.3708 93.0709 82.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
852 15.5310 91.8944 83.0654 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
853 12.4194 92.0353 83.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
854 12.3798 92.7912 84.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
855 11.9347 92.2411 86.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
856 11.5381 90.9105 86.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
857 11.6163 90.1291 85.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
858 11.0914 88.3131 85.1646 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
859 12.0690 90.6733 83.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
860 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
861 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
862 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
863 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
864 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
865 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
866 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
867 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
868 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
869 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
870 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
871 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
872 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
873 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
874 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
875 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
876 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
877 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
878
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
879 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
880 0.003273
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
881
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
882 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
883 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
884 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
885 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
886 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
887 5.9588 -0.9606 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
888 6.6370 -0.5607 19.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
889 6.1805 -1.2861 20.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
890 6.9373 -0.7996 22.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
891 6.2951 0.5152 22.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
892 6.9648 -1.8881 23.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
893 7.5989 -3.2122 22.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
894 8.9847 -3.0575 22.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
895 7.6743 -1.4234 24.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
896 7.0532 -1.6305 25.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
897 7.6749 -1.2334 27.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
898 8.9258 -0.6267 27.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
899 9.7636 -0.0786 28.6243 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
900 9.5641 -0.4216 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
901 8.9414 -0.8208 24.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
902 9.2902 -3.8968 22.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
903 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
904 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
905 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
906 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
907 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
908 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
909 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
910 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
911 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
912 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
913 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
914 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
915 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
916 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
917 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
918 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
919 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
920 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
921 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
922
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
923 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
924 0.023923
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
925
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
926 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
927 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
928 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
929 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
930 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
931 4.3078 -0.3609 26.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
932 4.7813 -1.5166 25.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
933 5.4861 -1.1765 24.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
934 6.0218 -2.4628 24.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
935 4.8313 -3.2393 23.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
936 7.1163 -2.1505 22.9686 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
937 7.7779 -3.4379 22.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
938 8.5985 -4.0717 23.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
939 6.5953 -1.3065 21.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
940 6.8309 0.0798 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
941 6.3838 0.8802 20.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
942 5.6981 0.3010 19.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
943 5.0827 1.3845 18.2603 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
944 5.4632 -1.0727 19.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
945 5.9125 -1.8736 20.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
946 9.3160 -3.4506 23.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
947 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
948 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
949 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
950 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
951 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
952 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
953 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
954 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
955 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
956 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
957 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
958 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
959 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
960 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
961 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
962 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
963 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
964 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
965 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
966
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
967 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
968 0.044594
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
969
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
970 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
971 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
972 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
973 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
974 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
975 9.5640 0.0235 27.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
976 9.3480 0.2422 26.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
977 8.4424 -0.7148 26.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
978 8.1899 -0.3857 24.5260 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
979 9.4745 -0.6888 23.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
980 6.9516 -1.1540 23.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
981 5.6662 -0.8605 24.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
982 4.5815 -1.6941 24.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
983 6.6935 -0.8769 22.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
984 6.3353 -1.9427 21.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
985 6.0786 -1.7274 20.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
986 6.1756 -0.4426 19.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
987 5.8393 -0.1513 17.9160 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
988 6.5185 0.6300 20.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
989 6.7741 0.4136 21.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
990 4.8618 -2.6172 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
991 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
992 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
993 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
994 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
995 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
996 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
997 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
998 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
999 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1000 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1001 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1002 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1003 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1004 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1005 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1006 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1007 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1008 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1009 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1010
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1011 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1012 0.045968
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1013
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1014 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1015 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1016 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1017 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1018 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1019 5.9313 -3.7872 23.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1020 6.2631 -2.4184 23.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1021 7.4012 -2.0290 24.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1022 7.6678 -0.5202 24.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1023 6.5010 0.2692 24.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1024 9.0511 -0.0919 24.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1025 9.2372 -0.5719 26.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1026 10.4945 -0.1642 26.7392 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1027 10.2382 -0.5609 23.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1028 11.2599 0.3526 23.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1029 12.3648 -0.0412 22.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1030 12.4593 -1.3541 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1031 13.9484 -1.8857 21.3373 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1032 11.4632 -2.2787 22.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1033 10.3579 -1.8838 23.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1034 10.6132 0.7757 26.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1035 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1036 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1037 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1038 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1039 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1040 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1041 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1042 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1043 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1044 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1045 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1046 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1047 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1048 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1049 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1050 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1051 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1052 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1053 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1054
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1055 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1056 0.056218
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1057
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1058 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1059 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1060 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1061 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1062 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1063 5.2097 -1.7099 26.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1064 4.4358 -1.4015 25.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1065 5.2603 -1.1007 24.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1066 5.8699 -2.4064 24.0112 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1067 4.7383 -3.2534 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1068 7.0158 -2.1230 22.9874 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1069 7.6767 -3.4269 22.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1070 8.2770 -4.1671 23.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1071 6.5622 -1.2795 21.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1072 6.8687 0.0926 21.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1073 6.4843 0.8914 20.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1074 5.7912 0.3246 19.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1075 5.2606 1.4065 18.1643 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1076 5.4866 -1.0356 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1077 5.8730 -1.8349 20.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1078 8.6621 -4.9716 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1079 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1080 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1081 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1082 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1083 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1084 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1085 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1086 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1087 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1088 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1089 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1090 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1091 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1092 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1093 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1094 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1095 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1096 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1097 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1098
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1099 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1100 0.032488
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1101
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1102 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1103 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1104 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1105 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1106 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1107 5.5524 1.3036 27.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1108 6.5119 0.9165 26.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1109 6.5412 -0.5008 26.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1110 7.6709 -0.8706 25.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1111 7.2912 -0.3471 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1112 9.0585 -0.3324 25.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1113 9.4291 -0.8479 26.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1114 10.4788 -0.0805 27.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1115 10.1965 -0.6504 24.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1116 11.2275 0.2886 24.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1117 12.2890 0.0287 23.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1118 12.3306 -1.1747 22.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1119 13.7607 -1.5232 21.5944 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1120 11.3247 -2.1241 22.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1121 10.2629 -1.8635 23.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1122 10.1459 0.8289 27.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1123 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1124 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1125 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1126 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1127 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1128 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1129 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1130 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1131 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1132 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1133 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1134 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1135 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1136 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1137 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1138 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1139 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1140 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1141 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1142
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1143 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1144 0.149466
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1145
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1146 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1147 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1148 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1149 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1150 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1151 13.4867 0.4265 23.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1152 12.4205 -0.4928 22.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1153 11.3035 -0.2080 23.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1154 10.1903 -1.2503 23.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1155 10.6659 -2.6119 24.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1156 8.8295 -0.8079 24.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1157 7.7132 -1.8544 23.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1158 7.8557 -2.5100 22.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1159 8.9289 -0.4926 25.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1160 8.5922 0.7953 26.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1161 8.6568 1.1165 27.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1162 9.0570 0.1514 28.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1163 9.1556 0.5878 30.2379 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1164 9.3848 -1.1345 27.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1165 9.3185 -1.4556 26.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1166 7.9543 -1.8160 22.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1167 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1168 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1169 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1170 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1171 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1172 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1173 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1174 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1175 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1176 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1177 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1178 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1179 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1180 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1181 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1182 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1183 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1184 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1185 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1186
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1187 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1188 0.070286
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1189
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1190 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1191 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1192 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1193 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1194 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1195 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1196 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1197 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1198 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1199 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1200 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1201 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1202 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1203 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1204 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1205 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1206 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1207 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1208 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1209 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1210 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1211 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1212 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1213 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1214 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1215 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1216 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1217 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1218 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1219 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1220 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1221 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1222 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1223 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1224 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1225 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1226 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1227 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1228 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1229 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1230
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1231 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1232 0.173348
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1233
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1234 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1235 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1236 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1237 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1238 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1239 8.3205 6.6157 27.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1240 8.0782 6.5670 26.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1241 7.0827 7.5114 26.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1242 6.7603 7.3182 24.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1243 5.8333 6.0973 24.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1244 6.1458 8.6075 23.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1245 7.1552 9.7807 23.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1246 6.5346 11.0063 23.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1247 5.5886 8.3811 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1248 4.2183 8.5889 22.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1249 3.6760 8.4063 21.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1250 4.5002 8.0159 19.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1251 3.7658 7.7575 18.2478 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1252 5.8633 7.8149 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1253 6.4056 7.9993 21.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1254 5.8887 11.2317 24.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1255 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1256 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1257 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1258 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1259 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1260 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1261 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1262 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1263 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1264 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1265 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1266 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1267 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1268 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1269 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1270 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1271 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1272 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1273 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1274
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1275 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1276 0.044610
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1277
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1278 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1279 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1280 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1281 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1282 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1283 13.8147 11.7215 31.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1284 13.5300 10.4877 30.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1285 14.7010 9.6810 30.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1286 14.3251 8.3405 29.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1287 15.6070 7.5060 29.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1288 13.2285 7.5743 30.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1289 12.7103 6.3291 29.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1290 12.1949 6.6684 28.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1291 13.6879 7.1627 31.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1292 13.3162 7.9520 32.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1293 13.7041 7.6016 34.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1294 14.4663 6.4562 34.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1295 15.0014 5.9866 36.1597 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1296 14.8366 5.6535 33.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1297 14.4466 6.0045 32.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1298 12.9454 6.9784 27.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1299 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1300 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1301 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1302 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1303 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1304 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1305 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1306 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1307 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1308 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1309 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1310 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1311 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1312 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1313 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1314 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1315 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1316 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1317 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1318
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1319 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1320 0.015366
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1321
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1322 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1323 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1324 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1325 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1326 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1327 0.0627 4.3460 28.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1328 0.9615 4.9597 27.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1329 0.3879 6.1167 26.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1330 1.4003 6.7311 25.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1331 2.5936 7.2870 26.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1332 1.8454 5.7024 24.5147 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1333 0.6550 5.2143 23.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1334 0.0219 6.2906 22.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1335 2.9537 6.2332 23.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1336 4.1680 5.5294 23.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1337 5.1965 5.9743 22.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1338 5.0193 7.1269 21.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1339 6.4144 7.7364 20.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1340 3.8196 7.8338 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1341 2.7898 7.3868 22.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1342 -0.3389 6.8927 23.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1343 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1344 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1345 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1346 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1347 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1348 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1349 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1350 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1351 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1352 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1353 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1354 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1355 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1356 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1357 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1358 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1359 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1360 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1361 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1362
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1363 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1364 0.015527
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1365
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1366 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1367 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1368 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1369 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1370 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1371 1.6552 2.9566 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1372 1.4718 3.4399 17.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1373 1.9554 4.7766 17.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1374 1.7219 5.2506 15.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1375 2.6452 4.4449 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1376 0.2194 5.1384 15.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1377 -0.6724 6.1440 16.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1378 -0.7213 5.8521 17.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1379 -0.0058 5.3026 13.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1380 -0.6793 4.2908 13.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1381 -0.9156 4.4109 11.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1382 -0.4822 5.5460 11.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1383 -0.7915 5.7049 9.3638 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1384 0.1777 6.5658 11.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1385 0.4128 6.4453 13.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1386 -1.0819 4.9519 17.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1387 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1388 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1389 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1390 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1391 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1392 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1393 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1394 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1395 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1396 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1397 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1398 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1399 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1400 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1401 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1402 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1403 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1404 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1405 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1406
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1407 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1408 0.061307
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1409
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1410 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1411 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1412 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1413 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1414 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1415 -5.7438 -0.4907 14.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1416 -4.8210 0.5920 14.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1417 -5.3003 1.7077 15.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1418 -4.2689 2.8560 14.9533 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1419 -4.2338 3.4025 13.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1420 -4.5752 3.9728 16.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1421 -4.5461 3.4324 17.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1422 -4.8344 4.4539 18.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1423 -3.6402 5.1812 15.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1424 -2.2495 4.9792 15.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1425 -1.3651 6.0541 15.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1426 -1.8637 7.3422 15.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1427 -0.6683 8.7994 15.5125 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1428 -3.2384 7.5637 15.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1429 -4.1232 6.4865 15.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1430 -5.7238 4.7951 18.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1431 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1432 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1433 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1434 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1435 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1436 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1437 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1438 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1439 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1440 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1441 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1442 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1443 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1444 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1445 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1446 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1447 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1448 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1449 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1450
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1451 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1452 0.014240
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1453
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1454 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1455 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1456 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1457 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1458 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1459 0.8345 4.3166 6.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1460 2.2077 4.6613 6.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1461 2.7704 4.1250 7.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1462 4.2544 4.5412 7.6751 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1463 4.3214 6.0634 7.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1464 5.0040 3.7456 8.7916 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1465 6.5168 4.0718 8.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1466 7.2000 3.3265 9.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1467 4.4073 3.9556 10.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1468 3.6260 2.9361 10.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1469 3.0767 3.0849 12.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1470 3.3056 4.2549 12.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1471 2.5537 4.4624 14.4734 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1472 4.0860 5.2736 12.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1473 4.6367 5.1231 10.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1474 8.1376 3.5888 9.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1475 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1476 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1477 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1478 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1479 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1480 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1481 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1482 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1483 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1484 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1485 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1486 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1487 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1488 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1489 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1490 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1491 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1492 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1493 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1494
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1495 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1496 0.003986
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1497
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1498 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1499 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1500 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1501 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1502 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1503 -5.4341 -0.1606 40.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1504 -5.5409 -1.4309 40.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1505 -4.4302 -1.6911 39.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1506 -4.5857 -3.0908 38.5536 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1507 -3.3857 -3.3420 37.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1508 -4.7373 -4.2072 39.6364 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1509 -4.9833 -5.5994 39.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1510 -6.1916 -5.6332 38.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1511 -3.5451 -4.2839 40.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1512 -3.6787 -3.7708 41.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1513 -2.6189 -3.8351 42.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1514 -1.4152 -4.4157 42.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1515 0.0236 -4.4935 43.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1516 -1.2649 -4.9402 41.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1517 -2.3271 -4.8765 40.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1518 -6.2784 -6.5330 37.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1519 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1520 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1521 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1522 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1523 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1524 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1525 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1526 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1527 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1528 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1529 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1530 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1531 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1532 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1533 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1534 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1535 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1536 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1537 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1538
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1539 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1540 0.000701
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1541
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1542 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1543 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1544 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1545 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1546 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1547 32.9630 21.7122 9.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1548 32.3102 22.9228 9.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1549 30.8927 22.8302 9.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1550 30.2410 24.1763 9.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1551 28.7149 24.0457 9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1552 30.8233 25.3648 10.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1553 30.2428 26.7277 9.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1554 30.7901 27.8107 10.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1555 30.6282 25.1987 11.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1556 31.7288 24.8404 12.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1557 31.5935 24.6932 13.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1558 30.3554 24.9053 14.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1559 30.1681 24.6957 16.3651 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1560 29.2538 25.2717 13.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1561 29.3906 25.4202 12.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1562 31.7517 27.8121 10.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1563 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1564 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1565 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1566 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1567 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1568 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1569 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1570 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1571 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1572 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1573 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1574 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1575 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1576 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1577 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1578 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1579 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1580 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1581 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1582
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1583 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1584 0.002121
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1585
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1586 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1587 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1588 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1589 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1590 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1591 -12.4132 10.2917 47.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1592 -11.4380 11.3171 47.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1593 -11.3336 11.7608 48.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1594 -10.2614 12.8686 48.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1595 -10.7721 14.1132 48.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1596 -9.8869 13.1844 50.3219 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1597 -9.2942 11.9520 51.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1598 -8.9868 12.2358 52.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1599 -8.9278 14.3707 50.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1600 -9.2972 15.4583 51.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1601 -8.4437 16.5516 51.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1602 -7.2107 16.5666 50.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1603 -6.0593 18.0504 51.0084 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1604 -6.8201 15.4941 49.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1605 -7.6749 14.3992 49.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1606 -8.6212 11.4205 52.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1607 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1608 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1609 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1610 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1611 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1612 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1613 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1614 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1615 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1616 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1617 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1618 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1619 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1620 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1621 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1622 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1623 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1624 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1625 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1626
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1627 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1628 0.000997
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1629
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1630 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1631 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1632 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1633 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1634 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1635 4.2374 24.8098 26.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1636 4.6311 25.1065 25.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1637 5.9143 24.5585 24.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1638 6.1357 24.5938 23.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1639 5.3855 23.4060 22.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1640 5.7038 25.9620 22.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1641 6.3599 27.1617 23.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1642 5.4485 27.8094 24.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1643 5.9823 26.0595 21.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1644 4.9284 26.3824 20.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1645 5.1461 26.4941 18.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1646 6.4214 26.2858 18.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1647 6.7153 26.4257 16.4915 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1648 7.4825 25.9755 19.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1649 7.2638 25.8652 20.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1650 5.0332 27.1156 24.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1651 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1652 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1653 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1654 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1655 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1656 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1657 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1658 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1659 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1660 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1661 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1662 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1663 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1664 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1665 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1666 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1667 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1668 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1669 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1670
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1671 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1672 0.007197
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1673
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1674 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1675 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1676 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1677 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1678 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1679 -55.1225 -5.8398 41.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1680 -55.3078 -4.9975 42.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1681 -54.0900 -4.8034 42.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1682 -54.3465 -3.8670 44.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1683 -53.0226 -3.6759 44.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1684 -54.9737 -2.5070 43.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1685 -55.3105 -1.5983 44.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1686 -55.9963 -0.4139 44.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1687 -54.0984 -1.7347 42.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1688 -54.4803 -1.6790 41.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1689 -53.7158 -0.9733 40.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1690 -52.5623 -0.3143 40.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1691 -51.5206 0.6319 39.5262 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1692 -52.1714 -0.3475 42.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1693 -52.9383 -1.0533 43.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1694 -55.3945 0.0832 43.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1695 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1696 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1697 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1698 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1699 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1700 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1701 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1702 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1703 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1704 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1705 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1706 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1707 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1708 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1709 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1710 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1711 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1712 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1713 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1714
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1715 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1716 0.000716
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1717
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1718 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1719 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1720 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1721 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1722 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1723 31.1606 -37.4917 31.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1724 31.3706 -36.6051 30.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1725 32.3018 -37.1374 29.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1726 32.4863 -36.1373 28.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1727 33.1974 -34.8829 29.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1728 33.2510 -36.7781 27.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1729 32.4949 -37.9937 26.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1730 33.2014 -38.5802 25.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1731 33.5625 -35.7790 26.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1732 34.8955 -35.6045 25.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1733 35.2173 -34.7134 24.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1734 34.2079 -33.9892 24.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1735 34.6430 -32.7746 22.9250 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1736 32.8787 -34.1549 24.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1737 32.5573 -35.0485 25.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1738 34.0653 -38.8742 26.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1739 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1740 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1741 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1742 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1743 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1744 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1745 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1746 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1747 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1748 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1749 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1750 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1751 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1752 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1753 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1754 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1755 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1756 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1757 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1758
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1759 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1760 0.000659
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1761
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1762 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1763 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1764 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1765 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1766 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1767 26.0216 16.1287 18.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1768 24.9112 15.9123 19.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1769 23.7028 15.6986 18.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1770 22.5401 15.4427 19.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1771 21.2490 15.2292 18.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1772 22.8415 14.2451 20.6771 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1773 21.7151 14.0345 21.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1774 21.5742 15.1601 22.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1775 23.1044 12.9304 19.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1776 22.0193 12.2218 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1777 22.2205 11.0270 18.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1778 23.5101 10.5302 18.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1779 23.7830 8.9076 17.6071 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1780 24.6010 11.2221 19.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1781 24.3988 12.4192 19.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1782 21.3199 15.9194 22.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1783 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1784 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1785 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1786 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1787 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1788 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1789 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1790 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1791 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1792 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1793 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1794 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1795 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1796 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1797 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1798 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1799 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1800 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1801 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1802
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1803 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1804 0.029007
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1805
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1806 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1807 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1808 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1809 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1810 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1811 16.3840 -13.2653 20.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1812 15.1613 -12.6679 21.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1813 14.0523 -13.1374 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1814 12.7552 -12.4621 21.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1815 11.6350 -12.7420 20.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1816 12.3731 -12.9282 22.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1817 13.4054 -12.4619 23.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1818 13.0892 -12.9482 24.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1819 10.9703 -12.4838 23.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1820 10.0345 -13.4551 23.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1821 8.7504 -13.0877 23.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1822 8.3905 -11.7442 23.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1823 6.6496 -11.2462 24.3687 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1824 9.3060 -10.7643 23.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1825 10.5920 -11.1330 23.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1826 12.2317 -12.5604 25.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1827 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1828 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1829 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1830 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1831 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1832 6 7 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1833 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1834 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1835 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1836 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1837 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1838 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1839 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1840 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1841 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1842 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1843 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1844 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1845 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1846
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1847 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1848 0.000721
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1849
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1850 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1851 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1852 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1853 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1854 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1855 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1856 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1857 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1858 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1859 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1860 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1861 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1862 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1863 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1864 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1865 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1866 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1867 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1868 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1869 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1870 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1871 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1872 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1873 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1874 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1875 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1876 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1877 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1878 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1879 8 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1880 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1881 9 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1882 10 11 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1883 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1884 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1885 12 14 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1886 14 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1887 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1888 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1889 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1890
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1891 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1892 0.000113
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1893
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1894 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1895 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1896 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1897 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1898 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1899 1.9703 -5.8938 22.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1900 3.1864 -5.2830 23.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1901 3.1265 -4.8182 24.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1902 4.4436 -4.1184 25.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1903 5.5838 -5.1360 25.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1904 4.7078 -3.1093 24.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1905 5.7770 -2.2324 24.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1906 5.9073 -1.1223 23.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1907 6.0491 -1.7331 22.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1908 6.1094 -0.9026 21.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1909 6.4843 0.4412 21.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1910 6.5174 1.1790 19.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1911 6.1717 0.5694 18.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1912 6.2309 1.5652 17.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1913 5.7874 -0.7672 18.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1914 5.7553 -1.4996 19.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1915 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1916 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1917 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1918 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1919 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1920 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1921 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1922 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1923 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1924 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1925 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1926 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1927 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1928 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1929 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1930 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1931 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1932 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1933 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1934
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1935 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1936 0.133495
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1937
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1938 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1939 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1940 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1941 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1942 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1943 1.2466 -4.1069 24.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1944 2.6368 -3.8165 24.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1945 3.4168 -4.9162 25.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1946 4.9137 -4.5692 25.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1947 5.7591 -5.7676 25.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1948 5.2170 -4.1758 23.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1949 6.5106 -3.5883 23.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1950 6.6813 -3.0406 22.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1951 5.8262 -1.9048 21.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1952 5.9002 -1.2062 20.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1953 5.4857 -1.6637 19.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1954 5.6047 -0.8382 18.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1955 6.1415 0.4410 18.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1956 6.2878 1.5573 17.0371 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1957 6.5662 0.9020 19.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1958 6.4460 0.0745 20.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1959 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1960 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1961 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1962 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1963 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1964 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1965 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1966 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1967 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1968 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1969 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1970 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1971 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1972 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1973 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1974 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1975 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1976 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1977 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1978
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1979 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1980 0.117441
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1981
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1982 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1983 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1984 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1985 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1986 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1987 0.3600 -3.6401 24.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1988 1.6784 -3.1125 25.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1989 2.6078 -3.9724 24.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1990 4.0282 -3.3908 24.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1991 4.5525 -3.5084 25.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1992 4.8653 -4.1030 23.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1993 6.1638 -3.5283 23.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1994 6.0595 -2.1810 22.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1995 5.6466 -2.4204 21.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1996 5.7453 -1.3778 20.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1997 6.1565 -0.0818 20.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1998 6.2270 0.8938 19.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
1999 5.8823 0.5689 18.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2000 5.9920 1.8852 17.0835 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2001 5.4620 -0.7181 18.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2002 5.3927 -1.6885 19.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2003 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2004 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2005 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2006 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2007 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2008 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2009 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2010 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2011 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2012 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2013 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2014 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2015 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2016 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2017 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2018 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2019 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2020 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2021 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2022
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2023 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2024 0.099990
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2025
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2026 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2027 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2028 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2029 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2030 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2031 0.5240 -4.3994 24.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2032 1.8841 -4.0249 24.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2033 2.7762 -4.9996 25.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2034 4.2337 -4.5516 25.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2035 5.1971 -5.6319 25.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2036 4.4242 -4.2800 23.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2037 5.4603 -3.3321 23.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2038 5.3583 -2.8263 22.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2039 6.2380 -1.7092 21.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2040 6.1869 -1.0141 20.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2041 5.8109 -1.5320 19.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2042 5.7880 -0.7046 18.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2043 6.1449 0.6374 18.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2044 6.0995 1.7542 16.9170 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2045 6.5304 1.1602 19.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2046 6.5523 0.3306 20.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2047 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2048 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2049 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2050 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2051 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2052 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2053 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2054 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2055 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2056 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2057 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2058 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2059 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2060 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2061 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2062 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2063 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2064 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2065 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2066
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2067 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2068 0.138449
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2069
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2070 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2071 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2072 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2073 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2074 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2075 2.4659 0.3868 27.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2076 3.6494 -0.0659 27.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2077 4.7959 0.0601 27.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2078 6.0345 -0.5197 27.8215 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2079 5.8977 -2.0359 27.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2080 7.1907 -0.1741 27.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2081 8.4192 -0.3088 27.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2082 9.5972 -0.0760 26.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2083 9.5707 -1.0953 25.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2084 10.5325 -1.0440 24.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2085 11.4333 0.0019 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2086 12.3825 -0.0777 23.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2087 12.4238 -1.2028 22.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2088 13.7155 -1.3124 21.4204 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2089 11.5234 -2.2462 22.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2090 10.5775 -2.1622 24.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2091 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2092 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2093 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2094 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2095 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2096 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2097 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2098 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2099 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2100 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2101 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2102 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2103 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2104 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2105 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2106 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2107 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2108 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2109 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2110
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2111 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2112 0.040556
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2113
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2114 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2115 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2116 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2117 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2118 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2119 1.7629 -0.7655 27.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2120 2.3966 -1.7532 26.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2121 3.7506 -1.9751 26.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2122 4.3703 -3.1025 25.8742 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2123 3.5635 -4.3930 26.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2124 4.3995 -2.6674 24.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2125 5.2134 -3.4876 23.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2126 5.1754 -2.9671 22.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2127 5.7598 -1.6638 22.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2128 5.8558 -1.0321 21.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2129 5.5102 -1.5776 19.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2130 5.6446 -0.8147 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2131 6.1276 0.4902 18.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2132 6.2945 1.5213 17.1123 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2133 6.4836 1.0390 19.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2134 6.3483 0.2737 21.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2135 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2136 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2137 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2138 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2139 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2140 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2141 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2142 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2143 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2144 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2145 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2146 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2147 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2148 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2149 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2150 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2151 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2152 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2153 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2154
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2155 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2156 0.104235
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2157
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2158 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2159 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2160 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2161 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2162 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2163 3.1723 -0.8706 27.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2164 3.9370 -1.7288 26.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2165 3.1279 -2.7258 26.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2166 3.9906 -3.6013 25.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2167 3.1324 -4.6786 24.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2168 4.6084 -2.7435 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2169 5.7549 -3.3243 23.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2170 6.3350 -2.3592 22.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2171 5.3595 -2.1706 21.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2172 5.6362 -1.2391 20.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2173 6.1965 0.0197 20.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2174 6.4427 0.8765 19.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2175 6.1239 0.4710 18.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2176 6.4705 1.6252 16.9087 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2177 5.5562 -0.7785 18.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2178 5.3117 -1.6302 19.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2179 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2180 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2181 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2182 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2183 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2184 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2185 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2186 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2187 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2188 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2189 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2190 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2191 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2192 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2193 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2194 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2195 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2196 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2197 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2198
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2199 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2200 0.176940
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2201
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2202 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2203 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2204 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2205 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2206 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2207 0.9733 -6.1028 25.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2208 2.2927 -5.5823 24.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2209 2.3023 -4.1958 24.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2210 3.7405 -3.6520 24.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2211 4.3063 -3.7455 26.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2212 4.5282 -4.4123 23.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2213 5.7007 -3.7282 23.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2214 5.3147 -2.5725 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2215 6.3687 -2.3906 21.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2216 6.2494 -1.3471 20.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2217 6.4233 0.0022 20.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2218 6.2854 0.9749 19.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2219 5.9705 0.5929 18.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2220 5.7987 1.9079 17.2160 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2221 5.7859 -0.7492 18.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2222 5.9241 -1.7165 19.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2223 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2224 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2225 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2226 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2227 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2228 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2229 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2230 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2231 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2232 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2233 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2234 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2235 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2236 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2237 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2238 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2239 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2240 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2241 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2242
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2243 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2244 0.124399
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2245
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2246 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2247 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2248 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2249 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2250 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2251 2.5218 -4.8240 23.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2252 2.8387 -5.5678 24.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2253 3.0761 -4.7205 25.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2254 4.5080 -4.1615 25.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2255 5.5119 -5.2900 25.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2256 4.5605 -3.1743 24.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2257 5.7072 -2.3270 24.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2258 5.6491 -1.2698 23.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2259 5.7349 -1.9376 22.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2260 5.8822 -1.1567 21.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2261 6.3326 0.1637 21.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2262 6.4513 0.8492 20.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2263 6.1154 0.2112 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2264 6.2901 1.1356 17.3739 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2265 5.6563 -1.1019 19.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2266 5.5389 -1.7821 20.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2267 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2268 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2269 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2270 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2271 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2272 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2273 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2274 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2275 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2276 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2277 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2278 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2279 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2280 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2281 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2282 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2283 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2284 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2285 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2286
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2287 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2288 0.084725
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2289
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2290 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2291 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2292 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2293 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2294 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2295 5.1996 -6.8632 27.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2296 4.5356 -6.2380 25.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2297 4.4918 -4.8175 26.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2298 3.7468 -4.1881 24.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2299 2.2999 -4.6844 24.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2300 3.8083 -2.7594 25.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2301 5.0502 -2.1989 24.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2302 5.1499 -2.2498 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2303 6.2095 -1.3801 22.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2304 6.1784 -0.9077 21.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2305 5.7768 -1.6268 20.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2306 5.7790 -1.0170 19.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2307 6.1866 0.3094 18.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2308 6.1751 1.1330 17.2429 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2309 6.5977 1.0312 20.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2310 6.5944 0.4183 21.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2311 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2312 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2313 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2314 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2315 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2316 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2317 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2318 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2319 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2320 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2321 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2322 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2323 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2324 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2325 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2326 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2327 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2328 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2329 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2330
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2331 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2332 0.043470
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2333
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2334 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2335 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2336 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2337 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2338 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2339 5.7352 -2.3514 27.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2340 5.5537 -2.9604 26.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2341 4.1902 -3.3183 26.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2342 4.0500 -4.0068 24.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2343 2.6025 -4.4477 24.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2344 4.4831 -3.0799 23.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2345 5.8759 -3.1763 23.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2346 6.2653 -2.1101 22.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2347 5.3701 -2.2119 21.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2348 5.5830 -1.3685 20.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2349 5.7299 -1.7494 18.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2350 5.9303 -0.7793 17.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2351 5.9862 0.5682 18.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2352 6.2432 1.8756 16.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2353 5.8503 0.9565 19.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2354 5.6510 -0.0152 20.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2355 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2356 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2357 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2358 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2359 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2360 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2361 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2362 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2363 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2364 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2365 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2366 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2367 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2368 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2369 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2370 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2371 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2372 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2373 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2374
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2375 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2376 0.135342
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2377
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2378 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2379 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2380 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2381 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2382 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2383 10.7144 -0.4313 23.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2384 9.7472 -0.2340 24.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2385 9.7985 -1.2621 25.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2386 8.8932 -0.8958 26.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2387 9.5202 0.2346 27.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2388 7.6086 -0.5170 26.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2389 6.8164 -1.6282 25.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2390 6.9442 -1.8190 24.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2391 6.4617 -0.6347 23.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2392 6.3534 -0.6572 22.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2393 6.0474 -1.7749 21.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2394 5.9530 -1.6583 20.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2395 6.1687 -0.4235 19.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2396 6.0268 -0.2673 17.7222 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2397 6.4837 0.6942 20.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2398 6.5773 0.5730 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2399 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2400 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2401 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2402 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2403 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2404 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2405 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2406 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2407 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2408 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2409 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2410 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2411 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2412 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2413 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2414 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2415 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2416 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2417 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2418
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2419 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2420 0.040289
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2421
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2422 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2423 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2424 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2425 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2426 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2427 5.2123 -1.3711 26.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2428 5.1028 -2.4573 26.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2429 3.7408 -2.7965 25.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2430 3.6728 -3.9541 24.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2431 2.2325 -4.4502 24.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2432 4.1953 -3.4808 23.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2433 5.6220 -3.4815 23.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2434 6.0910 -2.9164 22.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2435 5.6343 -1.5662 22.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2436 5.7791 -0.9382 20.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2437 5.5971 -1.5237 19.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2438 5.7640 -0.7612 18.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2439 6.1158 0.5837 18.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2440 6.3267 1.6129 16.9265 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2441 6.3086 1.1734 19.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2442 6.1415 0.4084 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2443 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2444 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2445 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2446 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2447 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2448 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2449 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2450 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2451 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2452 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2453 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2454 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2455 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2456 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2457 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2458 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2459 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2460 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2461 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2462
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2463 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2464 0.044808
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2465
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2466 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2467 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2468 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2469 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2470 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2471 6.1446 -0.2272 18.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2472 5.6383 0.9743 19.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2473 4.2507 0.8699 19.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2474 3.7381 2.2062 19.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2475 2.2084 2.2430 19.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2476 4.2463 2.3484 21.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2477 5.6486 2.6123 21.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2478 6.1360 2.5730 22.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2479 6.0992 1.2147 23.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2480 6.7926 0.9077 24.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2481 6.7264 1.6003 25.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2482 7.4817 1.1706 26.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2483 8.3030 0.0510 26.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2484 9.3105 -0.5338 27.9872 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2485 8.3826 -0.6400 25.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2486 7.6274 -0.2072 24.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2487 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2488 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2489 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2490 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2491 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2492 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2493 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2494 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2495 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2496 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2497 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2498 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2499 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2500 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2501 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2502 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2503 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2504 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2505 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2506
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2507 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2508 0.034118
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2509
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2510 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2511 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2512 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2513 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2514 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2515 6.3878 -2.0579 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2516 6.3609 -0.9526 24.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2517 6.0093 0.2619 25.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2518 7.2475 0.8675 25.8920 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2519 6.9673 2.3091 26.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2520 7.5838 0.0389 27.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2521 8.8987 0.2732 27.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2522 9.9268 -0.4347 26.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2523 9.8995 0.1751 25.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2524 10.7371 -0.3376 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2525 10.6417 -1.6051 23.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2526 11.5606 -2.0035 22.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2527 12.5736 -1.1323 22.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2528 13.8037 -1.6688 21.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2529 12.6822 0.1297 23.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2530 11.7632 0.5228 24.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2531 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2532 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2533 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2534 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2535 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2536 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2537 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2538 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2539 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2540 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2541 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2542 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2543 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2544 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2545 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2546 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2547 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2548 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2549 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2550
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2551 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2552 0.090078
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2553
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2554 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2555 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2556 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2557 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2558 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2559 -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2560 -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2561 -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2562 -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2563 -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2564 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2565 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2566 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2567 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2568 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2569 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2570 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2571 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2572 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2573 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2574 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2575 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2576 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2577 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2578 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2579 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2580 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2581 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2582 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2583 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2584 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2585 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2586 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2587 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2588 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2589 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2590 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2591 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2592 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2593 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2594
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2595 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2596 0.029289
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2597
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2598 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2599 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2600 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2601 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2602 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2603 4.0704 -5.8101 28.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2604 4.5900 -5.1885 27.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2605 3.6196 -5.1190 26.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2606 4.2396 -4.4783 25.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2607 3.1970 -4.3710 24.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2608 4.7499 -3.1862 25.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2609 5.8884 -2.7867 24.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2610 5.4394 -2.1350 23.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2611 6.6081 -1.7900 22.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2612 6.4277 -1.0647 21.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2613 6.6396 0.3072 21.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2614 6.4298 0.9278 20.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2615 6.0054 0.1729 19.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2616 5.7366 1.0120 17.5245 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2617 5.7824 -1.1938 19.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2618 5.9926 -1.8088 20.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2619 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2620 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2621 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2622 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2623 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2624 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2625 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2626 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2627 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2628 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2629 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2630 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2631 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2632 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2633 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2634 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2635 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2636 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2637 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2638
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2639 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2640 0.052545
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2641
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2642 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2643 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2644 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2645 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2646 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2647 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2648 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2649 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2650 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2651 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2652 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2653 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2654 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2655 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2656 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2657 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2658 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2659 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2660 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2661 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2662 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2663 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2664 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2665 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2666 4 5 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2667 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2668 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2669 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2670 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2671 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2672 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2673 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2674 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2675 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2676 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2677 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2678 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2679 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2680 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2681 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2682
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2683 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2684 0.239591
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2685
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2686 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2687 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2688 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2689 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2690 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2691 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2692 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2693 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2694 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2695 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2696 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2697 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2698 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2699 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2700 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2701 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2702 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2703 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2704 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2705 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2706 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2707 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2708 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2709 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2710 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2711 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2712 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2713 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2714 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2715 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2716 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2717 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2718 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2719 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2720 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2721 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2722 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2723 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2724 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2725 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2726
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2727 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2728 0.900000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2729
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
2730 $$$$