RDKit
Open-source cheminformatics and machine learning.
SubstructUtils.h
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1 //
2 // Copyright (C) 2003-2019 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 
16 namespace RDKit {
17 class ROMol;
18 class Atom;
19 class Bond;
20 
22 RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector<MatchVectType>& v,
23  unsigned int nAtoms);
24 RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom* a1, const Atom* a2,
25  const SubstructMatchParameters& ps);
27  const Atom* a2);
28 RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond* b1, const Bond* b2,
29  const SubstructMatchParameters& ps);
30 //! This postprocesses the passed substruct matches and returns
31 //! the match that has the largest number of non-hydrogen atoms
32 //! in correspondence of terminal dummy atoms
34  const ROMol& mol, const ROMol& core,
35  const std::vector<MatchVectType>& matches);
36 //! This returns a copy of the passed substruct matches sorted by decreasing
37 //! number of non-hydrogen atoms in correspondence of terminal dummy atoms
38 RDKIT_SUBSTRUCTMATCH_EXPORT std::vector<MatchVectType>
40  const ROMol& mol, const ROMol& core,
41  const std::vector<MatchVectType>& matches);
42 } // namespace RDKit
43 
44 #endif
The class for representing atoms.
Definition: Atom.h:68
class for representing a bond
Definition: Bond.h:47
#define RDKIT_SUBSTRUCTMATCH_EXPORT
Definition: export.h:481
Std stuff.
Definition: Abbreviations.h:18
RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom *a1, const Atom *a2)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > sortMatchesByDegreeOfCoreSubstitution(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)
RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKIT_SUBSTRUCTMATCH_EXPORT const MatchVectType & getMostSubstitutedCoreMatch(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)
RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v)
RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom *a1, const Atom *a2, const SubstructMatchParameters &ps)
RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond *b1, const Bond *b2, const SubstructMatchParameters &ps)