RDKit
Open-source cheminformatics and machine learning.
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SubstructMatch.h File Reference
#include <RDGeneral/export.h>
#include <vector>
#include <unordered_set>
#include <functional>
#include <unordered_map>
#include <cstdint>
#include <string>
#include <boost/dynamic_bitset.hpp>
#include <GraphMol/StereoGroup.h>

Go to the source code of this file.

Classes

struct  RDKit::SubstructMatchParameters
 
class  RDKit::MolMatchFinalCheckFunctor
 

Namespaces

namespace  RDKit
 Std stuff.
 

Functions

RDKIT_SUBSTRUCTMATCH_EXPORT void RDKit::updateSubstructMatchParamsFromJSON (SubstructMatchParameters &params, const std::string &json)
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::string RDKit::substructMatchParamsToJSON (const SubstructMatchParameters &params)
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectTypeRDKit::SubstructMatch (const ROMol &mol, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
 Find a substructure match for a query in a molecule.
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectTypeRDKit::SubstructMatch (ResonanceMolSupplier &resMolSuppl, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
 Find all substructure matches for a query in a ResonanceMolSupplier object.
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectTypeRDKit::SubstructMatch (const MolBundle &bundle, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectTypeRDKit::SubstructMatch (const ROMol &mol, const MolBundle &query, const SubstructMatchParameters &params=SubstructMatchParameters())
 
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectTypeRDKit::SubstructMatch (const MolBundle &bundle, const MolBundle &query, const SubstructMatchParameters &params=SubstructMatchParameters())
 
template<typename T1 , typename T2 >
bool RDKit::SubstructMatch (T1 &mol, const T2 &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false)
 Find a substructure match for a query.
 
template<typename T1 , typename T2 >
unsigned int RDKit::SubstructMatch (T1 &mol, const T2 &query, std::vector< MatchVectType > &matchVect, bool uniquify=true, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false, unsigned int maxMatches=1000, int numThreads=1)
 Find all substructure matches for a query.
 
template<>
bool RDKit::SubstructMatch (ResonanceMolSupplier &resMolSupplier, const ROMol &query, MatchVectType &matchVect, bool recursionPossible, bool useChirality, bool useQueryQueryMatches)
 
template<>
unsigned int RDKit::SubstructMatch (ResonanceMolSupplier &resMolSupplier, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify, bool recursionPossible, bool useChirality, bool useQueryQueryMatches, unsigned int maxMatches, int numThreads)