OEDOCKING 4.2.1¶

Major bug fixes¶

Posit now correctly provides only the nonclashing poses in the generated output file when running with -num_poses greater than one and results in a mix of clashed and nonclashed poses for a particular ligand.
Posit now provides three-dimensional structures in the clashed output file.
An issue in Posit that caused occasional relaxation of nonclashing poses when running with the -relax option set to clashed has been fixed.
Possible inconsistent behavior and/or crashes in MakeReceptor, while editing custom constraints or selecting a constraint from the list of created constraints, have been fixed.

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.

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.

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.