Mercurial > repos > bgruening > openbabel_obgrep

annotate test-data/ob_convert_on_CID2244.pdb @ 13:274193d6c443 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/openbabel commit 327c29cc43f56d7067ab9fa51323ea31951db98b"
author bgruening
date Tue, 10 Nov 2020 20:32:42 +0000
parents 78640d0127ce
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
1 COMPND 2244
11
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
0
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
3 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
4 HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
5 HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
6 HETATM 4 O UNL 1 2.866 -1.560 0.000 1.00 0.00 O
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
7 HETATM 5 C UNL 1 4.598 -0.560 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
8 HETATM 6 C UNL 1 5.464 -0.060 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
9 HETATM 7 C UNL 1 4.598 -1.560 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
10 HETATM 8 C UNL 1 6.330 -0.560 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
11 HETATM 9 C UNL 1 5.464 -2.060 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
12 HETATM 10 C UNL 1 6.330 -1.560 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
13 HETATM 11 C UNL 1 5.464 0.940 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
14 HETATM 12 C UNL 1 2.866 -0.560 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
15 HETATM 13 C UNL 1 2.000 -0.060 0.000 1.00 0.00 C
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
16 HETATM 14 H UNL 1 4.061 -1.870 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
17 HETATM 15 H UNL 1 6.867 -0.250 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
18 HETATM 16 H UNL 1 5.464 -2.680 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
19 HETATM 17 H UNL 1 6.867 -1.870 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
20 HETATM 18 H UNL 1 2.310 0.477 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
21 HETATM 19 H UNL 1 1.463 0.250 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
22 HETATM 20 H UNL 1 1.690 -0.597 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
23 HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
24 CONECT 1 5 12
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
25 CONECT 2 11 21
11
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
26 CONECT 3 11 11
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
27 CONECT 4 12 12
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
28 CONECT 5 1 6 7 7
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
29 CONECT 6 5 8 8 11
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
30 CONECT 7 5 5 9 14
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
31 CONECT 8 6 6 10 15
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
32 CONECT 9 7 10 10 16
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
33 CONECT 10 8 9 9 17
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
34 CONECT 11 2 3 3 6
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
35 CONECT 12 1 4 4 13
0
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
36 CONECT 13 12 18 19 20
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
37 CONECT 14 7
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
38 CONECT 15 8
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
39 CONECT 16 9
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
40 CONECT 17 10
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
41 CONECT 18 13
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
42 CONECT 19 13
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
43 CONECT 20 13
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
44 CONECT 21 2
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
45 MASTER 0 0 0 0 0 0 0 0 21 0 21 0
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
bgruening
parents:
diff changeset
46 END