OEDocking TK 4.2.1

New features

• A new preliminary API class, OEShapeFitOptions, has been added to allow better control over option parameters for OEShapeFit. The constructor for the preliminary class OEShapeFit now takes OEShapeFitOptions as an argument instead of OEFlexiOverlayOptions. Also, SetFlexiOverlayOptions and GetFlexiOverlayOptions now accept and return OEShapeFitOptions.

Major bug fixes

• The Dock method in OEPosit now returns poses instead of a failure, if there is a failure during flexible optimization.

• An issue that caused intermittent crash for specific calculations on specific platforms when working with OEPosit has been fixed.

• OEPosit now accurately returns NoValidNonClashPoses as status when the predicted pose contains clashes based on the defined clash allowed type. Note that the clashed poses can still be retrieved from the resulting OESinglePoseResult if desired.

Minor bug fixes

• The RankDesignUnits method is now properly wrapped in python.

Documentation changes

• Documentation has been added for the function OEGetEstimatedPositProbability, which works with OEDesignUnit.

• Documentation has been added for the function OESetupBox, which supports OEMolBase and OEMCMolBase.