Mercurial > repos > bgruening > strip_it

annotate test-data/CID_3037.sdf @ 1:b8809b15e1a4 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/silicos-it/strip-it commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:42:01 -0400
parents fc8d71a0fb9b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
1 3037
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
2 -OEChem-08231108593D
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
3
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
4 27 28 0 0 0 0 0 0 0999 V2000
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
5 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
6 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
7 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
8 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
9 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
10 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
11 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
12 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
13 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
14 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
15 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
16 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
17 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
18 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
19 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
20 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
21 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
22 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
23 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
24 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
25 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
26 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
27 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
28 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
29 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
30 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
31 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
32 1 14 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
33 2 15 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
34 3 8 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
35 3 26 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
36 4 9 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
37 4 27 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
38 5 6 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
39 5 7 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
40 5 18 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
41 5 19 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
42 6 8 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
43 6 10 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
44 7 9 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
45 7 11 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
46 8 12 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
47 9 13 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
48 10 14 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
49 10 20 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
50 11 15 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
51 11 21 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
52 12 16 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
53 12 22 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
54 13 17 2 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
55 13 23 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
56 14 16 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
57 15 17 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
58 16 24 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
59 17 25 1 0 0 0 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
60 M END
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
61 > <PUBCHEM_COMPOUND_CID>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
62 3037
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
63
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
64 > <PUBCHEM_CONFORMER_RMSD>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
65 0.6
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
66
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
67 > <PUBCHEM_CONFORMER_DIVERSEORDER>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
68 8
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
69 10
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
70 12
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
71 1
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
72 7
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
73 5
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
74 11
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
75 3
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
76 6
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
77 9
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
78 4
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
79 2
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
80
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
82 25
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
83 1 -0.18
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
84 10 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
85 11 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
86 12 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
87 13 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
88 14 0.18
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
89 15 0.18
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
90 16 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
91 17 -0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
92 2 -0.18
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
93 20 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
94 21 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
95 22 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
96 23 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
97 24 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
98 25 0.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
99 26 0.45
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
100 27 0.45
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
101 3 -0.53
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
102 4 -0.53
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
103 5 0.29
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
104 6 -0.14
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
105 7 -0.14
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
106 8 0.08
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
107 9 0.08
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
108
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
109 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
110 2
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
111
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
112 > <PUBCHEM_PHARMACOPHORE_FEATURES>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
113 4
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
114 1 3 donor
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
115 1 4 donor
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
116 6 6 8 10 12 14 16 rings
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
117 6 7 9 11 13 15 17 rings
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
118
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
119 > <PUBCHEM_HEAVY_ATOM_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
120 17
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
121
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
122 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
123 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
124
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
125 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
126 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
127
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
128 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
129 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
130
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
131 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
132 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
133
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
134 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
135 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
136
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
137 > <PUBCHEM_COMPONENT_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
138 1
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
139
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
140 > <PUBCHEM_CACTVS_TAUTO_COUNT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
141 5
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
142
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
143 > <PUBCHEM_CONFORMER_ID>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
144 00000BDD00000008
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
145
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
146 > <PUBCHEM_MMFF94_ENERGY>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
147 44.6858
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
148
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
149 > <PUBCHEM_FEATURE_SELFOVERLAP>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
150 20.297
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
151
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
152 > <PUBCHEM_SHAPE_FINGERPRINT>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
153 10062212 137 18261117369936506423
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
154 104564 63 17986963035811110412
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
155 11458722 120 18339359768245870841
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
156 11471102 22 5472872458301843344
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
157 11578080 2 18190204380446433792
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
158 116883 192 18265608969609498196
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
159 12236239 1 18410856576819659107
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
160 12592029 89 18338223951597366363
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
161 13549 16 18410575084668353682
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
162 13693222 15 6555421915516066822
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
163 13764800 53 14189033175566991199
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
164 14115302 16 18186237320680093898
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
165 14341114 328 10087642619424135543
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
166 14787075 74 9511159855286719151
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
167 14993402 34 18410855451538227223
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
168 15099037 51 18340768233908588503
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
169 15207287 21 15719111361650760302
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
170 15375358 24 15647053767618106914
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
171 15775835 57 18272650117329930317
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
172 16945 1 17906452130063974618
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
173 17834072 14 15936410035134206066
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
174 18186145 218 17132117918276567720
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
175 19422 9 18271525295227750719
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
176 20279233 1 15719389529571237654
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
177 20645476 183 18339080393619327415
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
178 23402539 116 18186809105365620101
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
179 23402655 69 18342736308283284156
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
180 23559900 14 17603590712323212176
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
181 25 1 17561083592297532664
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
182 26918003 58 6266902359448424189
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
183 296302 2 15213020427345972082
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
184 3082319 5 18338798905472319583
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
185 34934 24 18341891845236497020
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
186 633830 44 17703790310130762689
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
187 74978 22 18266740181857992718
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
188 7832392 63 18340206284835898173
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
189 81228 2 15720767252053392762
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
190 9981440 41 17403743242177431832
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
191
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
192 > <PUBCHEM_SHAPE_MULTIPOLES>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
193 341.85
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
194 8.38
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
195 1.9
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
196 1.1
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
197 0.02
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
198 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
199 -1.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
200 1.94
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
201 -0.01
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
202 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
203 -0.39
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
204 -4.15
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
205 0.01
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
206 0
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
207
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
208 > <PUBCHEM_SHAPE_SELFOVERLAP>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
209 722.787
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
210
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
211 > <PUBCHEM_SHAPE_VOLUME>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
212 193
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
213
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
214 > <PUBCHEM_COORDINATE_TYPE>
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
215 2
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
216 5
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
217 255
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
218
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
219 $$$$
fc8d71a0fb9b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
220