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Revisions №62032

branch: master 「№62032」
Commited by: Guangfeng Zhou
GitHub commit link: 「7eb735e1d0b9c041」 「№6419」
Difference from previous tested commit:  code diff
Commit date: 2023-08-14 22:04:10

Merge pull request #6419 from RosettaCommons/guangfeng/galiganddock_vsx_update Added the following major updates in GALigandDock: 1. Added template docking in GALigandDock. When a template complex structure is provided, GALigandDock will align ligands to the template ligand using maximum common substructure from RDKit with slight perturbation in non-aligned torsions and rigid body. Atom feature alignment is also performed after template alignment; 2. Added a simple entropy model to estimate the ligand entropy using the number of rotational bonds in a ligand; 3. Added buried unsatisfied hydrogen bonds estimation in GALigandDock; 4. A few minor bugfixes and code improvements.

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