Mercurial > repos > bgruening > openbabel_remions

annotate test-data/ob_prepare_ligands1.pdbqt @ 15:f70b83b730ac 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 d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:02:31 +0000
parents 354c048550f7
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
1 REMARK Name =
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
2 REMARK 2 active torsions:
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
3 REMARK status: ('A' for Active; 'I' for Inactive)
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
4 REMARK 1 A between atoms: O_1 and C_2
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
5 REMARK 2 A between atoms: C_6 and C_8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
6 REMARK x y z vdW Elec q Type
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
7 REMARK _______ _______ _______ _____ _____ ______ ____
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
8 ROOT
12
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
10 ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
11 ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
12 ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
13 ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
14 ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
15 ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
16 ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
17 ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
18 ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
19 ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
20 ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
21 ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
22 ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
23 ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
24 ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
25 ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
26 ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
27 ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA
8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
28 ENDROOT
12
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
29 BRANCH 1 24
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
31 ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
32 ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
34 ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
35 ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A
8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
36 BRANCH 20 26
12
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD
8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
39 ENDBRANCH 20 26
12
354c048550f7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 8
diff changeset
40 ENDBRANCH 1 24
8
cc8ca507174f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
41 TORSDOF 2