librdkit-dev 201503-3 / usr / include / rdkit / GraphMol / FMCS / SubstructMatchCustom.h

//
//  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.
//
#pragma once
#include <vector>
#include "FMCS.h"
#include "Graph.h"
#include "MatchTable.h"

namespace RDKit {
    namespace FMCS {
        typedef std::vector<std::pair<FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor> > match_V_t;

        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=0 // for final checker (CHIRALITY)
              , match_V_t* match=0);

        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=0
        );
    }
}