FastROCS TK 1.10.1¶
A new function,
OEFastROCSGPUStatus, has been added that interrogates the status of the GPU and returns a code from the
OEFastROCSReturnCodenamespace. The return codes now allow for more specific error reporting of the GPU system.
Major bug fixes¶
An issue that caused
OEFastROCSOrientation_Subrocsto fail to apply the correct number of starts to the color calculation has been fixed.
OEShapeDatabase.SetColorGridSpacinghad been broken after the previous major version change. This has been fixed.
OEShapeDatabaseOptions.SetLimitnow returns all
Noverlays of all conformers and orientations when used in conjunction with
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.SetNumInertialStartsis 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.