RDKit::MolChemicalFeatureFactory Class Reference

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

#include <MolChemicalFeatureFactory.h>

List of all members.

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="") const
	returns a list of features on the molecule

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Detailed Description

The class for finding chemical features in molecules.

Definition at line 20 of file MolChemicalFeatureFactory.h.

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Member Function Documentation

int RDKit::MolChemicalFeatureFactory::getNumFeatureDefs

(

)

const [inline]

returns the number of feature definitions

Definition at line 24 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs

(

)

[inline]

returns an iterator referring to the first feature definition

Definition at line 28 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs

(

)

[inline]

returns an iterator referring to the end of the feature definitions

Definition at line 31 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs

(

)

const [inline]

returns a const_iterator referring to the first feature definition

Definition at line 35 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs

(

)

const [inline]

returns a const_iterator referring to the end of the feature definitions

Definition at line 38 of file MolChemicalFeatureFactory.h.

void RDKit::MolChemicalFeatureFactory::addFeatureDef

(

MolChemicalFeatureDef::CollectionType::value_type

featDef

)

[inline]

appends a feature definition to the collection of features defs.

Definition at line 41 of file MolChemicalFeatureFactory.h.

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

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

• MolChemicalFeatureFactory.h