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Revisions №61329

branch: master 「№61329」
Commited by: Guangfeng Zhou
GitHub commit link: 「35152472413b5f59」 「№4839」
Difference from previous tested commit:  code diff
Commit date: 2020-07-08 14:47:10

Merge pull request #4839 from RosettaCommons/guangfeng/galigdock_genparams GALigandDock mol2genparams python scripts update. 1. Added a function to rename atom names in mol2 files in order to fix duplicated atom names issue; 2. There is an issue that sometimes NH-CR in (C=O)-NH-CR is incorrectly assigned as a conjugated bond type. In some cases, e.g. APAJIL from CSD, NH-C=O is conjugated but NH-CR is not. To fix this issue, the dihedral angle of the input structure is used as a second check, if the angle (current range is from 40 to 140 degrees) is clearly not planar don't assign it as a conjugated bond.

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