Mercurial > repos > bgruening > openbabel_remove_protonation_state
diff test-data/ob_prepare_ligands1.pdbqt @ 12:bf4e668b6690 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:41:46 -0400 |
| parents | adc3b24c083f |
| children |
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--- a/test-data/ob_prepare_ligands1.pdbqt Thu Apr 09 10:11:55 2020 -0400 +++ b/test-data/ob_prepare_ligands1.pdbqt Tue Jul 28 08:41:46 2020 -0400 @@ -6,36 +6,36 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A -ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA -ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A -ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A -ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA -ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A -ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA -ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A -ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A -ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A -ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A -ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N -ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C -ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C -ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA -ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C -ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C -ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A -ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA +ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A +ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA +ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A +ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N +ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C +ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C +ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA +ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C +ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA +ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA +ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A +ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A +ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA ENDROOT -BRANCH 1 22 -ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A -ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A -ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A -ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A -ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A -ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A +BRANCH 1 24 +ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A +ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A +ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A +ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A +ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A +ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A BRANCH 20 26 -ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA -ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD +ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA +ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD ENDBRANCH 20 26 -ENDBRANCH 1 22 +ENDBRANCH 1 24 TORSDOF 2