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 #pragma once
11 #include <vector>
12 #include "FMCS.h"
13 #include "Graph.h"
14 #include "MatchTable.h"
15 
16 namespace RDKit {
17 namespace FMCS {
18 typedef std::vector<std::pair<FMCS::Graph::vertex_descriptor,
19  FMCS::Graph::vertex_descriptor> > match_V_t;
20 const unsigned int NotSet = (unsigned int)-1;
21 
23  const FMCS::Graph& target, const ROMol& target_mol,
24  const FMCS::Graph& query,
25  const ROMol& querySrc // seed and full source query molecules
26  ,
27  const MatchTable& atomMatchTable, const MatchTable& bondMatchTable,
28  const MCSParameters* parameters = 0 // for final checker (CHIRALITY)
29  ,
30  match_V_t* match = 0);
31 
33  const FMCS::Graph& target, const ROMol& mol, const FMCS::Graph& query,
34  const ROMol& querySrc // seed and full source query molecules
35  ,
36  MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare,
37  MCSFinalMatchCheckFunction finalCompare,
39  void* user_data, match_V_t* match = 0);
40 }
41 }
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)
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
Definition: FMCS.h:49
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
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)
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:45
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
const unsigned int NotSet
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
Definition: FMCS.h:53