RDKit: SubstructMatchCustom.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
SubstructMatchCustom.h
Go to the documentation of this file.
1//
2// Copyright (C) 2014 Novartis Institutes for BioMedical Research
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#pragma once
12#include <limits>
13#include <vector>
14#include "FMCS.h"
15#include "Graph.h"
16#include "MatchTable.h"
17
18namespace RDKit {
19namespace FMCS {
20typedef std::vector<
21 std::pair<FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor>>
22 match_V_t;
23 const unsigned int NotSet = std::numeric_limits<unsigned int>::max();
24
25 RDKIT_FMCS_EXPORT bool SubstructMatchCustomTable(
26 const FMCS::Graph &target, const ROMol &target_mol,
27 const FMCS::Graph &query,
28 const ROMol &querySrc // seed and full source query molecules
29 ,
30 const MatchTable &atomMatchTable, const MatchTable &bondMatchTable,
31 const MCSParameters *parameters = nullptr // for final checker (CHIRALITY)
32 ,
33 match_V_t *match = nullptr);
34
35 RDKIT_FMCS_EXPORT bool SubstructMatchCustom(
36 const FMCS::Graph &target, const ROMol &mol, const FMCS::Graph &query,
37 const ROMol &querySrc // seed and full source query molecules
38 ,
39 MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare,
40 MCSFinalMatchCheckFunction finalCompare,
41 const MCSAtomCompareParameters &acp, const MCSBondCompareParameters &bcp,
42 void *user_data, match_V_t *match = nullptr);
43} // namespace FMCS
44} // namespace RDKit
FMCS.h
Graph.h
MatchTable.h
RDKit::FMCS::Graph
Definition Graph.h:26
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_FMCS_EXPORT
#define RDKIT_FMCS_EXPORT
Definition export.h:169
RDKit::FMCS
Definition Composition2N.h:13
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::FMCS::MatchTable
TArray2D< bool > MatchTable
Definition MatchTable.h:48
RDKit
Std stuff.
Definition Abbreviations.h:19
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