mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
42 lines
1.4 KiB
C++
42 lines
1.4 KiB
C++
//
|
|
// 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);
|
|
}
|
|
}
|