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 <limits>
13 #include <vector>
14 #include "FMCS.h"
15 #include "Graph.h"
16 #include "MatchTable.h"
17 
18 namespace RDKit {
19 namespace FMCS {
20 typedef std::vector<
21  std::pair<FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor>>
23 const unsigned int NotSet = std::numeric_limits<unsigned int>::max();
24 
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 
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,
42  void* user_data, match_V_t* match = nullptr);
43 } // namespace FMCS
44 } // namespace RDKit
#define RDKIT_FMCS_EXPORT
Definition: export.h:145
const unsigned int NotSet
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
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_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)
Std stuff.
Definition: Abbreviations.h:18
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
Definition: FMCS.h:62
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
Definition: FMCS.h:66
bool(* MCSFinalMatchCheckFunction)(const std::uint32_t c1[], const std::uint32_t c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
Definition: FMCS.h:58