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//
// 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;
const unsigned int NotSet = (unsigned int)-1;
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);
}
}
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