GraphSim TK 2.4.0

New features

• GraphSim TK now has limited GPU support for fast fingerprints. CUDA has been added to the OEFastFPDatabaseMemoryType namespace for executing large 2D searches and to have GPU devices at their disposal. This new feature comes with the following additional API points:

  • OEFastFPDatabase::GetRawScores

  • OEFastFPDatabase::GetAllScores

  • OEFastFPDatabase::GetHistogram and OEFPHistogram (preliminary)

  • OEFastFPDatabase::GetVariogram and OEFPVariogram (preliminary)

  • OEFastFPDatabase::GetMemoryType

  • OEFastFPDatabase::GetMemoryTypeString

  For more information, see the documentation for OEFastFPDatabaseMemoryType::CUDA.

• The following API has been added to help generate consistent command line interfaces for 2D molecule similarity examples and utilities:

  • OEFPDatabaseOptionsSetup

  • OEConfigureFPDatabaseOptions

  • OEConfigureFPDatabaseMemoryType

  • OEGetFPDatabaseMemoryType