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c08ea49bda
* - enable building DLLs on Windows * - export.h and test.h are now auto-generated by CMake
43 lines
1.4 KiB
C++
43 lines
1.4 KiB
C++
//
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// Copyright (C) 2014 Novartis Institutes for BioMedical Research
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDBoost/export.h>
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#pragma once
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#include <vector>
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#include "FMCS.h"
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#include "Graph.h"
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#include "MatchTable.h"
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namespace RDKit {
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namespace FMCS {
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typedef std::vector<std::pair<FMCS::Graph::vertex_descriptor,
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FMCS::Graph::vertex_descriptor> > match_V_t;
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const unsigned int NotSet = (unsigned int)-1;
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RDKIT_FMCS_EXPORT bool SubstructMatchCustomTable(
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const FMCS::Graph& target, const ROMol& target_mol,
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const FMCS::Graph& query,
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const ROMol& querySrc // seed and full source query molecules
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,
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const MatchTable& atomMatchTable, const MatchTable& bondMatchTable,
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const MCSParameters* parameters = 0 // for final checker (CHIRALITY)
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,
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match_V_t* match = 0);
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RDKIT_FMCS_EXPORT bool SubstructMatchCustom(
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const FMCS::Graph& target, const ROMol& mol, const FMCS::Graph& query,
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const ROMol& querySrc // seed and full source query molecules
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,
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MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare,
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MCSFinalMatchCheckFunction finalCompare,
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const MCSAtomCompareParameters& acp, const MCSBondCompareParameters& bcp,
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void* user_data, match_V_t* match = 0);
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}
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}
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