3 Commits

Author	SHA1	Message	Date
Paolo Tosco	c5dc6cc258	A few improvements to SubstructLibrary (#3557) ... * - enable SubstructLibrary to build without threading support - enforce consistency across single- and multi-threaded runs - improve performance on single-threaded runs avoiding overhead of spawning threads - consolidate internalCountMatches and internalGetMatches into one function to reduce code duplication - fix a bug in Python CountMatches whjich would run on 1000 threads * reverted Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp as it is now in its own PR (#3558) * - added missing cast - removed unnecessary std::make_move_iterator - added Brian's test Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2020-11-18 16:07:34 -05:00
Brian Kelley	8fb99abc88	Fix/add patterns reset holders (#3033) ... * Reset the mol and fp holders after calling AddPatterns * Add test for seg fault	2020-03-25 06:36:00 +01:00
Brian Kelley	4c0a99f2ad	Add multithreaded pattern/fp generator (#2973) ... * Add threaded pattern generator to help speed up library creation * Add size to FPHolderBase * Add more complete python wrapper, fix leak in doctest * Add basic usage test for addPatterns, fix I/O leak * Add basic test for trusted smiles * Actually add the new code * Export addPatterns on windows * Try fixing the cartridge build * Change pattern_factory to PatternFactory * Change boost::ref to std::ref	2020-03-04 09:41:03 -05:00