Mercurial > repos > bgruening > get_online_data

annotate test-data/ziptest.txt @ 0:2538366eb8fb 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/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
author bgruening
date Wed, 22 May 2019 07:43:41 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
1 3037
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
2 -OEChem-08231108593D
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
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3
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
4 27 28 0 0 0 0 0 0 0999 V2000
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
5 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
6 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
7 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
8 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
9 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
10 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
11 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
12 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
13 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
14 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
15 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
16 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
17 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
18 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
19 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
20 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
21 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
22 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
23 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
24 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
25 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
26 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
27 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
28 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
29 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
30 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
31 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
32 1 14 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
33 2 15 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
34 3 8 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
35 3 26 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
36 4 9 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
37 4 27 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
38 5 6 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
39 5 7 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
40 5 18 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
41 5 19 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
42 6 8 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
43 6 10 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
44 7 9 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
45 7 11 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
46 8 12 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
47 9 13 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
48 10 14 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
49 10 20 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
50 11 15 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
51 11 21 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
52 12 16 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
53 12 22 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
54 13 17 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
55 13 23 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
56 14 16 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
57 15 17 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
58 16 24 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
59 17 25 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
60 M END
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
61 > <PUBCHEM_COMPOUND_CID>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
62 3037
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
63
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
64 > <PUBCHEM_CONFORMER_RMSD>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
65 0.6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
66
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
67 > <PUBCHEM_CONFORMER_DIVERSEORDER>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
68 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
69 10
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
70 12
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
71 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
72 7
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
73 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
74 11
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
75 3
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
76 6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
77 9
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
78 4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
79 2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
80
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
82 25
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
83 1 -0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
84 10 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
85 11 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
86 12 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
87 13 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
88 14 0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
89 15 0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
90 16 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
91 17 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
92 2 -0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
93 20 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
94 21 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
95 22 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
96 23 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
97 24 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
98 25 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
99 26 0.45
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
100 27 0.45
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
101 3 -0.53
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
102 4 -0.53
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
103 5 0.29
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
104 6 -0.14
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
105 7 -0.14
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
106 8 0.08
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
107 9 0.08
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
108
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
109 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
110 2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
111
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
112 > <PUBCHEM_PHARMACOPHORE_FEATURES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
113 4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
114 1 3 donor
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
115 1 4 donor
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
116 6 6 8 10 12 14 16 rings
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
117 6 7 9 11 13 15 17 rings
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
118
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
119 > <PUBCHEM_HEAVY_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
120 17
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
121
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
122 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
123 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
124
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
125 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
126 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
127
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
128 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
129 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
130
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
131 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
132 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
133
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
134 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
135 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
136
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
137 > <PUBCHEM_COMPONENT_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
138 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
139
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
140 > <PUBCHEM_CACTVS_TAUTO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
141 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
142
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
143 > <PUBCHEM_CONFORMER_ID>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
144 00000BDD00000008
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
145
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
146 > <PUBCHEM_MMFF94_ENERGY>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
147 44.6858
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
148
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
149 > <PUBCHEM_FEATURE_SELFOVERLAP>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
150 20.297
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
151
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
152 > <PUBCHEM_SHAPE_FINGERPRINT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
153 10062212 137 18261117369936506423
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
154 104564 63 17986963035811110412
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
155 11458722 120 18339359768245870841
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
156 11471102 22 5472872458301843344
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
157 11578080 2 18190204380446433792
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
158 116883 192 18265608969609498196
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
159 12236239 1 18410856576819659107
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
160 12592029 89 18338223951597366363
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
161 13549 16 18410575084668353682
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
162 13693222 15 6555421915516066822
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
163 13764800 53 14189033175566991199
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
164 14115302 16 18186237320680093898
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
165 14341114 328 10087642619424135543
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
166 14787075 74 9511159855286719151
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
167 14993402 34 18410855451538227223
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
168 15099037 51 18340768233908588503
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
169 15207287 21 15719111361650760302
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
170 15375358 24 15647053767618106914
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
171 15775835 57 18272650117329930317
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
172 16945 1 17906452130063974618
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
173 17834072 14 15936410035134206066
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
174 18186145 218 17132117918276567720
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
175 19422 9 18271525295227750719
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
176 20279233 1 15719389529571237654
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
177 20645476 183 18339080393619327415
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
178 23402539 116 18186809105365620101
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
179 23402655 69 18342736308283284156
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
180 23559900 14 17603590712323212176
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
181 25 1 17561083592297532664
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
182 26918003 58 6266902359448424189
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
183 296302 2 15213020427345972082
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
184 3082319 5 18338798905472319583
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
185 34934 24 18341891845236497020
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
186 633830 44 17703790310130762689
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
187 74978 22 18266740181857992718
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
188 7832392 63 18340206284835898173
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
189 81228 2 15720767252053392762
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
190 9981440 41 17403743242177431832
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
191
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
192 > <PUBCHEM_SHAPE_MULTIPOLES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
193 341.85
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
194 8.38
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
195 1.9
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
196 1.1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
197 0.02
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
198 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
199 -1.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
200 1.94
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
201 -0.01
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
202 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
203 -0.39
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
204 -4.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
205 0.01
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
206 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
207
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
208 > <PUBCHEM_SHAPE_SELFOVERLAP>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
209 722.787
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
210
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
211 > <PUBCHEM_SHAPE_VOLUME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
212 193
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
213
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
214 > <PUBCHEM_COORDINATE_TYPE>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
215 2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
216 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
217 255
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
218
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
219 $$$$
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
220
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
221 3033
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
222 -OEChem-08231107463D
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
223
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
224 30 31 0 0 0 0 0 0 0999 V2000
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
225 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
226 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
227 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
228 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
229 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
230 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
231 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
232 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
233 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
234 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
235 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
236 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
237 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
238 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
239 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
240 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
241 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
242 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
243 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
244 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
245 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
246 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
247 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
248 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
249 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
250 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
251 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
252 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
253 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
254 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
255 1 14 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
256 2 15 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
257 3 16 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
258 3 30 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
259 4 16 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
260 5 7 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
261 5 9 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
262 5 22 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
263 6 7 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
264 6 8 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
265 6 10 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
266 7 11 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
267 8 16 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
268 8 20 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
269 8 21 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
270 9 14 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
271 9 15 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
272 10 12 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
273 10 23 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
274 11 13 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
275 11 24 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
276 12 13 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
277 12 25 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
278 13 26 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
279 14 17 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
280 15 18 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
281 17 19 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
282 17 27 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
283 18 19 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
284 18 28 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
285 19 29 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
286 M END
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
287 > <PUBCHEM_COMPOUND_CID>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
288 3033
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
289
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
290 > <PUBCHEM_CONFORMER_RMSD>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
291 0.6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
292
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
293 > <PUBCHEM_CONFORMER_DIVERSEORDER>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
294 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
295 20
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
296 18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
297 39
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
298 29
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
299 42
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
300 38
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
301 35
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
302 30
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
303 25
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
304 33
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
305 28
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
306 32
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
307 36
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
308 26
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
309 24
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
310 40
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
311 11
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
312 27
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
313 37
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
314 7
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
315 41
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
316 10
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
317 19
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
318 43
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
319 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
320 6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
321 16
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
322 44
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
323 23
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
324 34
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
325 14
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
326 15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
327 31
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
328 9
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
329 13
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
330 17
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
331 21
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
332 22
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
333 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
334 12
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
335 2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
336 3
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
337 4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
338
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
339 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
340 28
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
341 1 -0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
342 10 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
343 11 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
344 12 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
345 13 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
346 14 0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
347 15 0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
348 16 0.66
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
349 17 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
350 18 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
351 19 -0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
352 2 -0.18
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
353 22 0.4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
354 23 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
355 24 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
356 25 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
357 26 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
358 27 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
359 28 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
360 29 0.15
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
361 3 -0.65
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
362 30 0.5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
363 4 -0.57
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
364 5 -0.6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
365 6 -0.14
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
366 7 0.1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
367 8 0.2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
368 9 0.1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
369
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
370 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
371 4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
372
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
373 > <PUBCHEM_PHARMACOPHORE_FEATURES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
374 7
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
375 1 3 acceptor
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
376 1 4 acceptor
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
377 1 5 cation
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
378 1 5 donor
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
379 3 3 4 16 anion
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
380 6 6 7 10 11 12 13 rings
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
381 6 9 14 15 17 18 19 rings
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
382
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
383 > <PUBCHEM_HEAVY_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
384 19
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
385
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
386 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
387 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
388
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
389 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
390 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
391
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
392 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
393 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
394
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
395 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
396 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
397
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
398 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
399 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
400
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
401 > <PUBCHEM_COMPONENT_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
402 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
403
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
404 > <PUBCHEM_CACTVS_TAUTO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
405 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
406
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
407 > <PUBCHEM_CONFORMER_ID>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
408 00000BD900000001
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
409
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
410 > <PUBCHEM_MMFF94_ENERGY>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
411 65.6362
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
412
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
413 > <PUBCHEM_FEATURE_SELFOVERLAP>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
414 35.578
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
415
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
416 > <PUBCHEM_SHAPE_FINGERPRINT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
417 10366900 7 17386020514759110480
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
418 114674 6 16903282898360328323
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
419 11578080 2 17913245089295617604
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
420 11582403 64 14544541357940910356
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
421 11640471 11 18127963303313961600
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
422 12236239 1 18272088352834916308
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
423 12363563 72 18042978579496277287
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
424 12553582 1 18190740839094073615
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
425 12596599 1 18201439237582433270
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
426 12788726 201 18410285909464206003
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
427 13032168 30 18201440238019390274
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
428 13140716 1 18187086113919468457
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
429 13538477 17 18339642338307470464
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
430 13583140 156 17241914119188522922
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
431 13764800 53 17895191172601517065
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
432 13965767 371 17259888045752176376
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
433 14115302 16 18342181093776810149
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
434 14787075 74 17907866106787333628
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
435 15279307 12 18198622322777022915
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
436 15375462 189 18270674264943931347
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
437 15669948 3 18336550511731321249
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
438 16752209 62 18336841852664817743
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
439 16945 1 18188484791351783177
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
440 19433438 48 18059583550169763352
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
441 200 152 18130792217719576158
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
442 20645476 183 18270115859187436189
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
443 20905425 154 17970632883131290416
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
444 21452121 199 18046637711133085653
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
445 21639500 275 16988270998321974524
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
446 22112679 90 18342446063036096292
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
447 23419403 2 17835564502519425292
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
448 23493267 7 18115023138028600728
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
449 23526113 38 16660924516543134566
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
450 23557571 272 17821721762863303772
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
451 23559900 14 17896315990920094510
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
452 23598288 3 18411412925846384519
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
453 23598291 2 18059009613384180254
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
454 238 59 16343141308025475526
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
455 4340502 62 17273677940604857177
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
456 6049 1 17240202131864233360
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
457 6992083 37 18058168521433072460
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
458 7615 1 18201433675414973908
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
459 77492 1 18272651289913926852
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
460 81228 2 17968373550240022809
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
461 9709674 26 17896035610527288590
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
462
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
463 > <PUBCHEM_SHAPE_MULTIPOLES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
464 378.03
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
465 7.01
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
466 2.75
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
467 1.77
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
468 0.78
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
469 1.58
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
470 0.3
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
471 0.41
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
472 1.94
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
473 -1.08
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
474 1.9
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
475 -8.69
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
476 11.04
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
477 2.58
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
478
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
479 > <PUBCHEM_SHAPE_SELFOVERLAP>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
480 790.335
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
481
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
482 > <PUBCHEM_SHAPE_VOLUME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
483 214.7
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
484
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
485 > <PUBCHEM_COORDINATE_TYPE>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
486 2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
487 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
488 255
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
489
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
490 $$$$
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
491
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
492 2244
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
493 -OEChem-05151212332D
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
494
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
495 21 21 0 0 0 0 0 0 0999 V2000
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
496 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
497 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
498 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
499 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
500 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
501 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
502 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
503 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
504 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
505 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
506 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
507 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
508 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
509 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
510 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
511 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
512 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
513 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
514 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
515 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
516 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
517 1 5 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
518 1 12 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
519 2 11 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
520 2 21 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
521 3 11 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
522 4 12 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
523 5 6 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
524 5 7 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
525 6 8 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
526 6 11 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
527 7 9 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
528 7 14 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
529 8 10 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
530 8 15 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
531 9 10 2 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
532 9 16 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
533 10 17 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
534 12 13 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
535 13 18 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
536 13 19 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
537 13 20 1 0 0 0 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
538 M END
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
539 > <PUBCHEM_COMPOUND_CID>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
540 2244
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
541
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
542 > <PUBCHEM_COMPOUND_CANONICALIZED>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
543 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
544
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
545 > <PUBCHEM_CACTVS_COMPLEXITY>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
546 212
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
547
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
548 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
549 4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
550
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
551 > <PUBCHEM_CACTVS_HBOND_DONOR>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
552 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
553
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
554 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
555 3
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
556
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
557 > <PUBCHEM_CACTVS_SUBSKEYS>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
558 AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
559
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
560 > <PUBCHEM_IUPAC_OPENEYE_NAME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
561 2-acetoxybenzoic acid
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
562
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
563 > <PUBCHEM_IUPAC_CAS_NAME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
564 2-acetyloxybenzoic acid
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
565
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
566 > <PUBCHEM_IUPAC_NAME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
567 2-acetyloxybenzoic acid
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
568
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
569 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
570 2-acetyloxybenzoic acid
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
571
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
572 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
573 2-acetoxybenzoic acid
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
574
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
575 > <PUBCHEM_IUPAC_INCHI>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
576 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
577
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
578 > <PUBCHEM_IUPAC_INCHIKEY>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
579 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
580
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
581 > <PUBCHEM_XLOGP3>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
582 1.2
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
583
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
584 > <PUBCHEM_EXACT_MASS>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
585 180.042259
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
586
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
587 > <PUBCHEM_MOLECULAR_FORMULA>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
588 C9H8O4
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
589
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
590 > <PUBCHEM_MOLECULAR_WEIGHT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
591 180.15742
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
592
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
593 > <PUBCHEM_OPENEYE_CAN_SMILES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
594 CC(=O)OC1=CC=CC=C1C(=O)O
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
595
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
596 > <PUBCHEM_OPENEYE_ISO_SMILES>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
597 CC(=O)OC1=CC=CC=C1C(=O)O
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
598
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
599 > <PUBCHEM_CACTVS_TPSA>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
600 63.6
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
601
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
602 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
603 180.042259
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
604
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
605 > <PUBCHEM_TOTAL_CHARGE>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
606 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
607
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
608 > <PUBCHEM_HEAVY_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
609 13
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
610
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
611 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
612 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
613
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
614 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
615 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
616
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
617 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
618 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
619
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
620 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
621 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
622
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
623 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
624 0
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
625
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
626 > <PUBCHEM_COMPONENT_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
627 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
628
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
629 > <PUBCHEM_CACTVS_TAUTO_COUNT>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
630 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
631
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
632 > <PUBCHEM_COORDINATE_TYPE>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
633 1
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
634 5
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
635 255
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
636
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
637 > <PUBCHEM_BONDANNOTATIONS>
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
638 5 6 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
639 5 7 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
640 6 8 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
641 7 9 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
642 8 10 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
643 9 10 8
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
644
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
645 $$$$
2538366eb8fb planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
bgruening
parents:
diff changeset
646