FastROCS TK 1.10.1¶
Major bug fixes¶
- An issue that caused OEFastROCSOrientation_Subrocs to fail to apply the correct number of starts to the color calculation has been fixed.
- OEShapeDatabase.SetColorGridSpacing had been broken after the previous major version change. This has been fixed.
- OEShapeDatabaseOptions.SetLimit now returns all N overlays of all conformers and orientations when used in conjunction with OEShapeDatabaseOptions.SetMaxOverlays set to 0 and OEShapeDatabaseOptions.SetMaxConfs set to 0.
- The default is now to run reference Tversky when running OEShapeSimFuncType_Tversky. For more details about Tversky similarity scoring, see the Molecular Shape section of the Shape TK theory documentation.