// // Copyright (C) 2014 Novartis Institutes for BioMedical Research // // @@ 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. // #include #pragma once #include #include #include "FMCS.h" #include "Graph.h" #include "MatchTable.h" namespace RDKit { namespace FMCS { typedef std::vector< std::pair> match_V_t; const unsigned int NotSet = std::numeric_limits::max(); RDKIT_FMCS_EXPORT bool SubstructMatchCustomTable( const FMCS::Graph &target, const ROMol &target_mol, const FMCS::Graph &query, const ROMol &querySrc // seed and full source query molecules , const MatchTable &atomMatchTable, const MatchTable &bondMatchTable, const MCSParameters *parameters = nullptr // for final checker (CHIRALITY) , match_V_t *match = nullptr); RDKIT_FMCS_EXPORT bool SubstructMatchCustom( const FMCS::Graph &target, const ROMol &mol, const FMCS::Graph &query, const ROMol &querySrc // seed and full source query molecules , MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare, MCSFinalMatchCheckFunction finalCompare, const MCSAtomCompareParameters &acp, const MCSBondCompareParameters &bcp, void *user_data, match_V_t *match = nullptr); } // namespace FMCS } // namespace RDKit