SubstructMatch.h File Reference

#include <vector>
#include <argraph.h>
#include <vf_mono_state.h>
#include <vf2_mono_state.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
Typedefs
typedef std::vector < std::pair< int, int > >	RDKit::MatchVectType
	used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)
typedef VF2MonoState	RDKit::MatcherState
typedef ARGraph < const Atom, const Bond >	RDKit::AR_MOLGRAPH
Functions
AR_MOLGRAPH *	RDKit::getMolGraph (const ROMol &mol, bool registerIt=false)
	Internal Use Only.
bool	RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool registerQuery=false)
	Find a substructure match for a query in a molecule.
bool	RDKit::SubstructMatch (AR_MOLGRAPH *molG, const ROMol &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool registerQuery=false)
unsigned int	RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify=true, bool recursionPossible=true, bool useChirality=false, bool registerQuery=false)
	Find all substructure matches for a query in a molecule.
unsigned int	RDKit::SubstructMatch (AR_MOLGRAPH *molG, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify=true, bool recursionPossible=true, bool useChirality=false, bool registerQuery=false)

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