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.