RDKit::GeneralizedSubstruct Namespace Reference

Classes
struct	ExtendedQueryMol

Functions
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT ExtendedQueryMol	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 >	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 >	patternFingerprintTargetMol (const ROMol &mol, unsigned int fpSize=2048U)
	Fingerprints a target molecule.
bool	hasSubstructMatch (const ROMol &mol, const ExtendedQueryMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
	checks if a molecule has a match to an ExtendedQueryMol

Function Documentation

createExtendedQueryMol()

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.

This takes a query molecule and, conceptually, performs the following steps to produce an ExtendedQueryMol:

1. Enumerates features like Link Nodes and SRUs
2. Converts everything into TautomerQueries
3. Runs adjustQueryProperties()

Each step is optional

Parameters

mol	the molecule to start with
doEnumeration	enumerate features like Link Nodes and SRUs
doTautomers	generate TautomerQueries
adjustQueryProperties	call adjustQueryProperties on each of the results
params	AdjustQueryParameters object controlling the operation of adjustQueryProperties

Returns

The new ExtendedQueryMol

hasSubstructMatch()

bool RDKit::GeneralizedSubstruct::hasSubstructMatch ( const ROMol &  mol, const ExtendedQueryMol &  query, const SubstructMatchParameters &  params = SubstructMatchParameters()  )

inline

checks if a molecule has a match to an ExtendedQueryMol

Definition at line 114 of file XQMol.h.

References RDKit::SubstructMatchParameters::maxMatches, RDKit::rdvalue_is(), and SubstructMatch().

patternFingerprintTargetMol()

RDKIT_GENERALIZEDSUBSTRUCT_EXPORT std::unique_ptr< ExplicitBitVect > RDKit::GeneralizedSubstruct::patternFingerprintTargetMol	(	const ROMol &	mol,
		unsigned int	fpSize = 2048U
	)

Fingerprints a target molecule.

SubstructMatch()

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

Referenced by hasSubstructMatch().