GraphSim TK 2.5.0¶
The following new APIs have been added that enable multi-threaded similarity search and access to a histogram of the similarity score distributions:
Two new methods,
OEFPDatabaseOptions::GetNumProcessors, have been added that control the number of threads used to search fingerprints when using
New atom and bond typing combinations have been added to generate
circularfingerprints that are optimized for virtual screening. The
OEGetFPTypemethods can now generate these new types. See also the
Small optimization has been achieved by reducing cache misses during the fingerprint search when using the
Major bug fixes¶
The binary fingerprint database writer had been accidentally broken in the Oct.2019 release. This has been fixed.
Minor bug fixes¶
In the C++ GraphSim TK, Fast fingerprints with the CUDA memory type is not available on RHEL8 or Ubuntu18.