RDKit
Open-source cheminformatics and machine learning.
SubstructMatchCustom.h
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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 <vector>
13 #include "FMCS.h"
14 #include "Graph.h"
15 #include "MatchTable.h"
16 
17 namespace RDKit {
18 namespace FMCS {
19 typedef std::vector<
20  std::pair<FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor>>
22 const unsigned int NotSet = (unsigned int)-1;
23 
25  const FMCS::Graph& target, const ROMol& target_mol,
26  const FMCS::Graph& query,
27  const ROMol& querySrc // seed and full source query molecules
28  ,
29  const MatchTable& atomMatchTable, const MatchTable& bondMatchTable,
30  const MCSParameters* parameters = 0 // for final checker (CHIRALITY)
31  ,
32  match_V_t* match = 0);
33 
35  const FMCS::Graph& target, const ROMol& mol, const FMCS::Graph& query,
36  const ROMol& querySrc // seed and full source query molecules
37  ,
38  MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare,
39  MCSFinalMatchCheckFunction finalCompare,
41  void* user_data, match_V_t* match = 0);
42 } // namespace FMCS
43 } // 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