RDKit
Open-source cheminformatics and machine learning.
SubstructMatch.h File Reference
#include <vector>

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Functions

bool RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false)
 Find a substructure match for a query in a molecule. More...
 
bool RDKit::SubstructMatch (ResonanceMolSupplier &resMolSuppl, const ROMol &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false)
 Find a substructure match for a query in a ResonanceMolSupplier object. More...
 
unsigned int RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify=true, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false, unsigned int maxMatches=1000)
 Find all substructure matches for a query in a molecule. More...
 
unsigned int RDKit::SubstructMatch (ResonanceMolSupplier &resMolSuppl, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify=false, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false, unsigned int maxMatches=1000, int numThreads=1)
 Find all substructure matches for a query in a ResonanceMolSupplier object. More...