FastROCS TK 1.10.1

New features

• A new function, OEFastROCSGPUStatus, has been added that interrogates the status of the GPU and returns a code from the OEFastROCSReturnCode namespace. The return codes now allow for more specific error reporting of the GPU system.

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.

Minor bug fixes

• OEShapeDatabaseOptions.SetNumInertialStarts is no longer order-dependent when using alternative starts.

• When running with Tversky similarity scoring, only a single warning about Tversky scores being greater than 1.0 will ever be thrown unless the debug error level is being used.