Mercurial > repos > bgruening > openbabel_remove_protonation_state
view test-data/split1.pdbqt @ 15:22a866858b81 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2024 11:00:20 +0000 |
| parents | bf4e668b6690 |
| children |
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REMARK Name = REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and O_4 REMARK 2 A between atoms: O_4 and C_5 REMARK 3 A between atoms: C_10 and C_11 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 +0.000 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 +0.000 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 +0.000 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 +0.000 OA BRANCH 10 12 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