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SubstructMatchCustom.h
Go to the documentation of this file.
//
// 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 <limits>
#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 = std::numeric_limits<unsigned int>::max();
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 = nullptr // for final checker (CHIRALITY)
,
match_V_t* match = nullptr);
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 = nullptr);
} // namespace FMCS
} // namespace RDKit
FMCS.h
Graph.h
MatchTable.h
RDKit::FMCS::Graph
Definition Graph.h:26
RDKit::FMCS::TArray2D< bool >
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_FMCS_EXPORT
#define RDKIT_FMCS_EXPORT
Definition export.h:153
RDKit::FMCS::NotSet
const unsigned int NotSet
Definition SubstructMatchCustom.h:23
RDKit::FMCS::match_V_t
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
Definition SubstructMatchCustom.h:22
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=nullptr)
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=nullptr, match_V_t *match=nullptr)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::MCSFinalMatchCheckFunction
bool(* MCSFinalMatchCheckFunction)(const std::uint32_t[], const std::uint32_t[], const ROMol &, const FMCS::Graph &, const ROMol &, const FMCS::Graph &, const MCSParameters *)
Definition FMCS.h:69
RDKit::MCSBondCompareFunction
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &, const ROMol &, unsigned int, const ROMol &, unsigned int, void *)
Definition FMCS.h:62
RDKit::MCSAtomCompareFunction
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &, const ROMol &, unsigned int, const ROMol &, unsigned int, void *)
Definition FMCS.h:59
RDKit::MCSAtomCompareParameters
Definition FMCS.h:41
RDKit::MCSBondCompareParameters
Definition FMCS.h:51
RDKit::MCSParameters
Definition FMCS.h:147