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
16namespace RDKit {
17class ROMol;
18class Atom;
19class Bond;
20
22RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector<MatchVectType>& v,
23 unsigned int nAtoms);
25 const SubstructMatchParameters& ps);
27 const Atom* a2);
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
38RDKIT_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:489
Std stuff.
Definition: Abbreviations.h:19
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 void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
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)
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > sortMatchesByDegreeOfCoreSubstitution(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)
RDKIT_SUBSTRUCTMATCH_EXPORT const MatchVectType & getMostSubstitutedCoreMatch(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)