SubstructMatch.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <unordered_set>
#include <functional>
#include <unordered_map>
#include <cstdint>
#include <string>
#include <span>
#include <boost/dynamic_bitset.hpp>
#include <GraphMol/StereoGroup.h>

Go to the source code of this file.

Classes
struct	RDKit::SubstructMatchParameters
class	RDKit::MolMatchFinalCheckFunctor
struct	RDKit::AtomCoordsMatchFunctor

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< MatchVectType >	RDKit::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< MatchVectType >	RDKit::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< MatchVectType >	RDKit::SubstructMatch (const MolBundle &bundle, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType >	RDKit::SubstructMatch (const ROMol &mol, const MolBundle &query, const SubstructMatchParameters &params=SubstructMatchParameters())
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType >	RDKit::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)