Mercurial > repos > bgruening > openbabel_remove_protonation_state
diff test-data/ob_prepare_ligands1.pdbqt @ 8:adc3b24c083f draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
| author | bgruening |
|---|---|
| date | Fri, 10 May 2019 08:19:15 -0400 |
| parents | |
| children | bf4e668b6690 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ob_prepare_ligands1.pdbqt Fri May 10 08:19:15 2019 -0400 @@ -0,0 +1,41 @@ +REMARK Name = +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: O_1 and C_2 +REMARK 2 A between atoms: C_6 and C_8 +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 +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 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 +ENDBRANCH 20 26 +ENDBRANCH 1 22 +TORSDOF 2