XQMol.h File Reference

#include <RDGeneral/export.h>
#include <variant>
#include <memory>
#include <string>
#include <vector>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/core/noncopyable.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/MolBundle.h>
#include <GraphMol/TautomerQuery/TautomerQuery.h>
#include <GraphMol/Substruct/SubstructMatch.h>

Go to the source code of this file.

Classes
struct	RDKit::GeneralizedSubstruct::ExtendedQueryMol

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::GeneralizedSubstruct

Functions
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT ExtendedQueryMol	RDKit::GeneralizedSubstruct::createExtendedQueryMol (const RWMol &mol, bool doEnumeration=true, bool doTautomers=true, bool adjustQueryProperties=false, MolOps::AdjustQueryParameters params={})
	Creates an ExtendedQueryMol from the input molecule.
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT std::vector< MatchVectType >	RDKit::GeneralizedSubstruct::SubstructMatch (const ROMol &mol, const ExtendedQueryMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
	does a substructure search with an ExtendedQueryMol
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT std::unique_ptr< ExplicitBitVect >	RDKit::GeneralizedSubstruct::patternFingerprintTargetMol (const ROMol &mol, unsigned int fpSize=2048U)
	Fingerprints a target molecule.
bool	RDKit::GeneralizedSubstruct::hasSubstructMatch (const ROMol &mol, const ExtendedQueryMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
	checks if a molecule has a match to an ExtendedQueryMol