Mercurial > repos > bgruening > openbabel_structure_distance_finder

annotate test-data/split1.pdbqt @ 3:9b7755d73428 draft

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 1fe240ef0064a1a4a66d9be1ccace53824280b75"
author bgruening
date Mon, 19 Oct 2020 14:24:50 +0000
parents 5c8809a527a3
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
1 REMARK Name =
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
2 REMARK 3 active torsions:
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
3 REMARK status: ('A' for Active; 'I' for Inactive)
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
4 REMARK 1 A between atoms: C_2 and O_4
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
5 REMARK 2 A between atoms: O_4 and C_5
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
6 REMARK 3 A between atoms: C_10 and C_11
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
7 REMARK x y z vdW Elec q Type
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
8 REMARK _______ _______ _______ _____ _____ ______ ____
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
9 ROOT
2
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
2
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
16 ENDROOT
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
17 BRANCH 6 7
2
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
21 ENDBRANCH 6 7
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
22 BRANCH 1 10
2
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
24 BRANCH 10 12
2
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
5c8809a527a3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
0
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
28 ENDBRANCH 10 12
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
29 ENDBRANCH 1 10
933eb20bef51 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
30 TORSDOF 3