Mercurial > repos > bgruening > openbabel_change_title

annotate test-data/split1.pdbqt @ 9:f924a1728291 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 a889b6ed75666406a95e29d672b58a8fee6e8784"
author bgruening
date Thu, 22 Aug 2019 10:28:24 -0400
parents
children 3ecaa9634126
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
9
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
1 REMARK Name =
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
2 REMARK 3 active torsions:
f924a1728291 "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)
f924a1728291 "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
f924a1728291 "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
f924a1728291 "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
f924a1728291 "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
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
8 REMARK _______ _______ _______ _____ _____ ______ ____
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
9 ROOT
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A
f924a1728291 "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
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
16 ENDROOT
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
17 BRANCH 6 7
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
21 ENDBRANCH 6 7
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
22 BRANCH 1 10
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
24 BRANCH 10 12
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
28 ENDBRANCH 10 12
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
29 ENDBRANCH 1 10
f924a1728291 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff changeset
30 TORSDOF 3