OEDocking TK 1.1.2¶

Bug fixes¶

Fixed bug where OEDockBase.DockMultiConformerMolecule incorrectly returned OEDockingReturnCode_Success in cases where no poses of the molecule that fit in the active site could be found. This method now correctly returns OEDockingReturnCode_NoValidPoses in this case.

Improvements¶

Slightly increased speed of Chemgauss4 in both docking and optimization.