An issue where the shape contour could extend out of the user-defined box has been fixed. The grid will fill the initial box adjusting for grid spacing, and the resulting re-drawn box will be slightly larger to sit at the edge of the generated grid.
The generate shape contour button can now only be clicked a subsequent time if a different user selection has been made that would cause the contour to change.
Major bug fixes¶
Posit now correctly provides only the nonclashing poses in the generated output file when running with
-num_posesgreater 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
-relaxoption set to
clashedhas 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.
OEDocking TK 4.2.1¶
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¶
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.