Mercurial > repos > bgruening > openbabel_spectrophore_search
diff test-data/split2.pdbqt @ 12:afd14e10a318 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:35:45 -0400 |
| parents | 63a121e6f224 |
| children |
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--- a/test-data/split2.pdbqt Thu Apr 09 10:04:08 2020 -0400 +++ b/test-data/split2.pdbqt Tue Jul 28 08:35:45 2020 -0400 @@ -7,24 +7,24 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A -ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A -ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A +ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A -ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A -ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A +ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ENDROOT BRANCH 6 7 -ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C -ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA -ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA +ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA +ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 1 10 -ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA +ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA BRANCH 10 12 -ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C -ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C -ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA +ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3