OEDocking TK 1.2.2¶
OEDocking::OEPositMethod::SHAPEFIT_EXHAUSTIVE search method added for better support of matching substructures of already posed ligands in binding sites. This has been accomplished by incorporating the Subrocs algorithm for initial starting points.
OEPosit now annotates clashed molecules.
Major bug fixes¶
Minor bug fixes¶
Fixed an issue where secondary sp3 hydrogen bonding groups had slightly skewed geometry. In practice this causes the relevant HB angles to be about 15 degrees off, and the net effect on the score was minimal.
OECustomConstraints class was improperly referred to as
OECustomConstraint, without the s, in the documentation.
OEPositMethod_UNKNOWNcapitalization in the documentation was wrong in previous versions.