SubstructMatchCustom.h
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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.
//
#include <RDGeneral/export.h>
#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;
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 = 0 // for final checker (CHIRALITY)
,
match_V_t* match = 0);
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 = 0);
} // namespace FMCS
} // namespace RDKit
RDKit::MCSParameters
Definition: FMCS.h:94
RDKit::MCSAtomCompareFunction
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
Definition: FMCS.h:40
RDKit::MCSAtomCompareParameters
Definition: FMCS.h:21
RDKit::MCSBondCompareParameters
Definition: FMCS.h:28
RDKit::FMCS::SubstructMatchCustom
RDKIT_FMCS_EXPORT bool SubstructMatchCustom(const FMCS::Graph &target, const ROMol &mol, const FMCS::Graph &query, const ROMol &querySrc, MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare, MCSFinalMatchCheckFunction finalCompare, const MCSAtomCompareParameters &acp, const MCSBondCompareParameters &bcp, void *user_data, match_V_t *match=0)
MatchTable.h
RDKit::ROMol
Definition: ROMol.h:171
RDKit::MCSBondCompareFunction
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
Definition: FMCS.h:44
RDKit::FMCS::SubstructMatchCustomTable
RDKIT_FMCS_EXPORT bool SubstructMatchCustomTable(const FMCS::Graph &target, const ROMol &target_mol, const FMCS::Graph &query, const ROMol &querySrc, const MatchTable &atomMatchTable, const MatchTable &bondMatchTable, const MCSParameters *parameters=0, match_V_t *match=0)
RDKit
Std stuff.
Definition: Atom.h:30
FMCS.h
Graph.h
RDKIT_FMCS_EXPORT
#define RDKIT_FMCS_EXPORT
Definition: export.h:203
RDKit::FMCS::TArray2D< bool >
RDKit::FMCS::Graph
Definition: Graph.h:24
RDKit::FMCS::match_V_t
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
Definition: SubstructMatchCustom.h:21
RDKit::MCSFinalMatchCheckFunction
bool(* MCSFinalMatchCheckFunction)(const short unsigned c1[], const short unsigned c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
Definition: FMCS.h:36
RDKit::FMCS::NotSet
const unsigned int NotSet
Definition: SubstructMatchCustom.h:22
export.h