RDKit
Open-source cheminformatics and machine learning.
SubstructUtils.h
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1 //
2 // Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
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 #ifndef _RD_SUBSTRUCT_UTILS_H_
12 #define _RD_SUBSTRUCT_UTILS_H_
13 
14 #include "SubstructMatch.h"
15 #include <boost/smart_ptr.hpp>
16 
17 namespace RDKit {
18 class ROMol;
19 class Atom;
20 class Bond;
21 
23 RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector<MatchVectType> &v, unsigned int nAtoms);
24 RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom* a1, const Atom* a2,
25  bool useQueryQueryMatches = false);
26 RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom* a1, const Atom* a2);
27 RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond* b1, const Bond* b2,
28  bool useQueryQueryMatches = false);
29 }
30 
31 #endif
RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom *a1, const Atom *a2, bool useQueryQueryMatches=false)
#define RDKIT_SUBSTRUCTMATCH_EXPORT
Definition: export.h:645
RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond *b1, const Bond *b2, bool useQueryQueryMatches=false)
RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom *a1, const Atom *a2)
Std stuff.
Definition: Atom.h:30