// // Copyright (C) 2020 Brian P. Kelley // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // #ifndef RDK_SSSFACTORY #define RDK_SSSFACTORY #include #include "SubstructLibrary.h" #include namespace RDKit { //! Create pattern fingerprints for the given substructure library //! The substructure library must not already have fingerprints /* \param sslib The substructure library (without pattern fingerprints) \param patterns if supplied, use this pattern holder and take ownership \param numThreads the number of threads to use, -1 for all threads [default 1] */ RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns( SubstructLibrary &sslib, boost::shared_ptr patterns, int numThreads = 1); //! Create default pattern fingerprints for the given substructure library //! The substructure library must not already have fingerprints /* \param sslib The substructure library (without pattern fingerprints) \param numThreads the number of threads to use, -1 for all threads [default 1] */ RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib, int numThreads = 1); } // namespace RDKit #endif