Mercurial > repos > bgruening > openbabel_compound_convert

annotate test-data/split1.pdbqt @ 15:4242b4d68e9c 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 11:06:27 +0000
parents 1c66bf08f687
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
1 REMARK Name =
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
2 REMARK 3 active torsions:
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
3 REMARK status: ('A' for Active; 'I' for Inactive)
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
4 REMARK 1 A between atoms: C_2 and O_4
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
5 REMARK 2 A between atoms: O_4 and C_5
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
6 REMARK 3 A between atoms: C_10 and C_11
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
7 REMARK x y z vdW Elec q Type
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
8 REMARK _______ _______ _______ _____ _____ ______ ____
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
9 ROOT
12
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
12
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
16 ENDROOT
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
17 BRANCH 6 7
12
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
21 ENDBRANCH 6 7
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
22 BRANCH 1 10
12
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
24 BRANCH 10 12
12
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C
1c66bf08f687 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 9
diff changeset
27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA
9
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
28 ENDBRANCH 10 12
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
29 ENDBRANCH 1 10
a072cb207571 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
30 TORSDOF 3