RDKit: SubstructMatchCustom.h Source File

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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
22 bool SubstructMatchCustomTable(
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
32 bool SubstructMatchCustom(
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,
38 const MCSAtomCompareParameters& acp, const MCSBondCompareParameters& bcp,
39 void* user_data, match_V_t* match = 0);
40 }
41 }
RDKit::FMCS::SubstructMatchCustom
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)
FMCS.h
RDKit::MCSAtomCompareParameters
Definition: FMCS.h:20
RDKit::MCSBondCompareParameters
Definition: FMCS.h:28
RDKit::FMCS::TArray2D< bool >
RDKit::MCSAtomCompareFunction
bool(* MCSAtomCompareFunction)(const MCSAtomCompareParameters &p, const ROMol &mol1, unsigned int atom1, const ROMol &mol2, unsigned int atom2, void *userData)
Definition: FMCS.h:44
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::FMCS::SubstructMatchCustomTable
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::FMCS::Graph
Definition: Graph.h:22
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:40
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
Graph.h
RDKit::FMCS::match_V_t
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
Definition: SubstructMatchCustom.h:19
RDKit::FMCS::NotSet
const unsigned int NotSet
Definition: SubstructMatchCustom.h:20
RDKit::MCSParameters
Definition: FMCS.h:94
MatchTable.h
RDKit::MCSBondCompareFunction
bool(* MCSBondCompareFunction)(const MCSBondCompareParameters &p, const ROMol &mol1, unsigned int bond1, const ROMol &mol2, unsigned int bond2, void *userData)
Definition: FMCS.h:48