RDKit::MolChemicalFeatureDef Class Reference

#include <MolChemicalFeatureDef.h>

List of all members.

Public Types
typedef std::list < boost::shared_ptr < MolChemicalFeatureDef > >	CollectionType
Public Member Functions
	MolChemicalFeatureDef ()
	MolChemicalFeatureDef (const std::string &smarts, const std::string &family, const 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

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Detailed Description

Definition at line 18 of file MolChemicalFeatureDef.h.

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Member Typedef Documentation

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

Definition at line 20 of file MolChemicalFeatureDef.h.

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Constructor & Destructor Documentation

RDKit::MolChemicalFeatureDef::MolChemicalFeatureDef

(

)

[inline]

Definition at line 22 of file MolChemicalFeatureDef.h.

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

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Member Function Documentation

unsigned int RDKit::MolChemicalFeatureDef::getNumWeights

(

)

const [inline]

Definition at line 26 of file MolChemicalFeatureDef.h.

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

(

)

[inline]

Definition at line 27 of file MolChemicalFeatureDef.h.

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

(

)

[inline]

Definition at line 28 of file MolChemicalFeatureDef.h.

std::vector<double>::const_iterator RDKit::MolChemicalFeatureDef::beginWeights

(

)

const [inline]

Definition at line 30 of file MolChemicalFeatureDef.h.

std::vector<double>::const_iterator RDKit::MolChemicalFeatureDef::endWeights

(

)

const [inline]

Definition at line 31 of file MolChemicalFeatureDef.h.

void RDKit::MolChemicalFeatureDef::setWeights

(

const std::vector< double > &

weights

)

[inline]

Definition at line 33 of file MolChemicalFeatureDef.h.

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

(

)

const [inline]

Definition at line 37 of file MolChemicalFeatureDef.h.

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

(

)

const [inline]

Definition at line 38 of file MolChemicalFeatureDef.h.

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

(

)

const [inline]

Definition at line 39 of file MolChemicalFeatureDef.h.

void RDKit::MolChemicalFeatureDef::normalizeWeights

(

)

const ROMol* RDKit::MolChemicalFeatureDef::getPattern

(

)

const [inline]

Definition at line 43 of file MolChemicalFeatureDef.h.

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

• MolChemicalFeatureDef.h

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