GraphSim TK 2.5.0

New features

• The following new APIs have been added that enable multi-threaded similarity search and access to a histogram of the similarity score distributions:

  • OEFastFPDatabase::SortedSearch method

  • OESimSearchResult method

  • OESimSearchStatus namespace

  • OESimSearchStatusToName function

• Two new methods, OEFPDatabaseOptions::SetNumProcessors and OEFPDatabaseOptions::GetNumProcessors, have been added that control the number of threads used to search fingerprints when using OEFastFPDatabase::SortedSearch.

• New atom and bond typing combinations have been added to generate tree, path, and circular fingerprints that are optimized for virtual screening. The OEMakeFP and OEGetFPType methods can now generate these new types. See also the OEFPAtomType and OEFPBondType namespaces.

• Small optimization has been achieved by reducing cache misses during the fingerprint search when using the OEFastFPDatabase class.

• New overloads of the OEFPHistogram::GetBinIdx and OEFPHistogram::AddSample methods have been added that take a double parameter.

Major bug fixes

• The binary fingerprint database writer had been accidentally broken in the Oct.2019 release. This has been fixed.

Minor bug fixes

• The default limit of the OEFPDatabaseOptions class has been changed from 0 (meaning no limit) to 1000. See also the OEFPDatabaseOptions::SetLimit method.

General Notices

• In the C++ GraphSim TK, Fast fingerprints with the CUDA memory type is not available on RHEL8 or Ubuntu18.