RDKit::MolChemicalFeatureFactory Class Reference

The class for finding chemical features in molecules. More...

#include <MolChemicalFeatureFactory.h>

Public Member Functions
int	getNumFeatureDefs () const
	returns the number of feature definitions
MolChemicalFeatureDef::CollectionType::iterator	beginFeatureDefs ()
	returns an iterator referring to the first feature definition
MolChemicalFeatureDef::CollectionType::iterator	endFeatureDefs ()
	returns an iterator referring to the end of the feature definitions
MolChemicalFeatureDef::CollectionType::const_iterator	beginFeatureDefs () const
	returns a const_iterator referring to the first feature definition
MolChemicalFeatureDef::CollectionType::const_iterator	endFeatureDefs () const
	returns a const_iterator referring to the end of the feature definitions
void	addFeatureDef (MolChemicalFeatureDef::CollectionType::value_type featDef)
	appends a feature definition to the collection of features defs.
FeatSPtrList	getFeaturesForMol (const ROMol &mol, const char *includeOnly="", int confId=-1) const
	returns a list of features on the molecule

Detailed Description

The class for finding chemical features in molecules.

Definition at line 25 of file MolChemicalFeatureFactory.h.

Member Function Documentation

addFeatureDef()

void RDKit::MolChemicalFeatureFactory::addFeatureDef ( MolChemicalFeatureDef::CollectionType::value_type  featDef )

inline

appends a feature definition to the collection of features defs.

Definition at line 50 of file MolChemicalFeatureFactory.h.

beginFeatureDefs() [1/2]

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs ( )

inline

returns an iterator referring to the first feature definition

Definition at line 31 of file MolChemicalFeatureFactory.h.

beginFeatureDefs() [2/2]

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs ( ) const

inline

returns a const_iterator referring to the first feature definition

Definition at line 40 of file MolChemicalFeatureFactory.h.

endFeatureDefs() [1/2]

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs ( )

inline

returns an iterator referring to the end of the feature definitions

Definition at line 35 of file MolChemicalFeatureFactory.h.

endFeatureDefs() [2/2]

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs ( ) const

inline

returns a const_iterator referring to the end of the feature definitions

Definition at line 45 of file MolChemicalFeatureFactory.h.

getFeaturesForMol()

FeatSPtrList RDKit::MolChemicalFeatureFactory::getFeaturesForMol	(	const ROMol &	mol,
		const char *	includeOnly = "",
		int	confId = -1
	)		const

returns a list of features on the molecule

Parameters

mol	The molecule of interest
includeOnly	(optional) if this is non-null, only features in this family will be returned
confId	(optional) the conformer id to use

getNumFeatureDefs()

int RDKit::MolChemicalFeatureFactory::getNumFeatureDefs ( ) const

inline

returns the number of feature definitions

Definition at line 28 of file MolChemicalFeatureFactory.h.

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The documentation for this class was generated from the following file:

• MolChemicalFeatureFactory.h