RDKit::MolChemicalFeatureDef Class Reference

#include <MolChemicalFeatureDef.h>

Public Types
typedef std::list< boost::shared_ptr< MolChemicalFeatureDef > >	CollectionType

Public Member Functions
	MolChemicalFeatureDef ()
	MolChemicalFeatureDef (const std::string &smarts, std::string family, std::string type)
unsigned int	getNumWeights () const
std::vector< double >::iterator	beginWeights ()
std::vector< double >::iterator	endWeights ()
std::vector< double >::const_iterator	beginWeights () const
std::vector< double >::const_iterator	endWeights () const
void	setWeights (const std::vector< double > &weights)
const std::string &	getFamily () const
const std::string &	getType () const
const std::string &	getSmarts () const
void	normalizeWeights ()
const ROMol *	getPattern () const

Detailed Description

Definition at line 25 of file MolChemicalFeatureDef.h.

Member Typedef Documentation

CollectionType

typedef std::list<boost::shared_ptr<MolChemicalFeatureDef> > RDKit::MolChemicalFeatureDef::CollectionType

Definition at line 27 of file MolChemicalFeatureDef.h.

Constructor & Destructor Documentation

MolChemicalFeatureDef() [1/2]

RDKit::MolChemicalFeatureDef::MolChemicalFeatureDef ( )

inline

Definition at line 29 of file MolChemicalFeatureDef.h.

MolChemicalFeatureDef() [2/2]

RDKit::MolChemicalFeatureDef::MolChemicalFeatureDef	(	const std::string &	smarts,
		std::string	family,
		std::string	type )

Member Function Documentation

beginWeights() [1/2]

std::vector< double >::iterator RDKit::MolChemicalFeatureDef::beginWeights ( )

inline

Definition at line 34 of file MolChemicalFeatureDef.h.

beginWeights() [2/2]

std::vector< double >::const_iterator RDKit::MolChemicalFeatureDef::beginWeights ( ) const

inline

Definition at line 37 of file MolChemicalFeatureDef.h.

endWeights() [1/2]

std::vector< double >::iterator RDKit::MolChemicalFeatureDef::endWeights ( )

inline

Definition at line 35 of file MolChemicalFeatureDef.h.

endWeights() [2/2]

std::vector< double >::const_iterator RDKit::MolChemicalFeatureDef::endWeights ( ) const

inline

Definition at line 40 of file MolChemicalFeatureDef.h.

getFamily()

const std::string & RDKit::MolChemicalFeatureDef::getFamily ( ) const

inline

Definition at line 52 of file MolChemicalFeatureDef.h.

getNumWeights()

unsigned int RDKit::MolChemicalFeatureDef::getNumWeights ( ) const

inline

Definition at line 33 of file MolChemicalFeatureDef.h.

getPattern()

const ROMol * RDKit::MolChemicalFeatureDef::getPattern ( ) const

inline

Definition at line 58 of file MolChemicalFeatureDef.h.

Referenced by setWeights().

getSmarts()

const std::string & RDKit::MolChemicalFeatureDef::getSmarts ( ) const

inline

Definition at line 54 of file MolChemicalFeatureDef.h.

getType()

const std::string & RDKit::MolChemicalFeatureDef::getType ( ) const

inline

Definition at line 53 of file MolChemicalFeatureDef.h.

normalizeWeights()

void RDKit::MolChemicalFeatureDef::normalizeWeights

(

)

setWeights()

void RDKit::MolChemicalFeatureDef::setWeights ( const std::vector< double > & weights )

inline

Definition at line 44 of file MolChemicalFeatureDef.h.

References getPattern().

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

• MolChemicalFeatureDef.h