CDPL::Shape::GaussianShapeGenerator Class Reference

#include <GaussianShapeGenerator.hpp>

Public Types
typedef std::shared_ptr< GaussianShapeGenerator >	SharedPointer

Public Member Functions
	GaussianShapeGenerator ()
void	generateMoleculeShape (bool generate)
bool	generateMoleculeShape () const
void	generatePharmacophoreShape (bool generate)
bool	generatePharmacophoreShape () const
void	multiConformerMode (bool multi_conf)
bool	multiConformerMode () const
void	includeHydrogens (bool include)
bool	includeHydrogens () const
void	setAtomRadius (double radius)
double	getAtomRadius () const
void	setAtomHardness (double hardness)
double	getAtomHardness ()
void	setFeatureRadius (double radius)
double	getFeatureRadius () const
void	setFeatureHardness (double hardness)
double	getFeatureHardness ()
void	setPharmacophoreGenerator (Pharm::PharmacophoreGenerator &gen)
Pharm::PharmacophoreGenerator &	getPharmacophoreGenerator () const
const Pharm::DefaultPharmacophoreGenerator &	getDefaultPharmacophoreGenerator () const
Pharm::DefaultPharmacophoreGenerator &	getDefaultPharmacophoreGenerator ()
const GaussianShapeSet &	generate (const Chem::MolecularGraph &molgraph)
const GaussianShapeSet &	getShapes () const

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<GaussianShapeGenerator> CDPL::Shape::GaussianShapeGenerator::SharedPointer

Constructor & Destructor Documentation

GaussianShapeGenerator()

CDPL::Shape::GaussianShapeGenerator::GaussianShapeGenerator

(

)

Member Function Documentation

generateMoleculeShape() [1/2]

void CDPL::Shape::GaussianShapeGenerator::generateMoleculeShape

(

bool

generate

)

generateMoleculeShape() [2/2]

bool CDPL::Shape::GaussianShapeGenerator::generateMoleculeShape

(

)

const

generatePharmacophoreShape() [1/2]

void CDPL::Shape::GaussianShapeGenerator::generatePharmacophoreShape

(

bool

generate

)

generatePharmacophoreShape() [2/2]

bool CDPL::Shape::GaussianShapeGenerator::generatePharmacophoreShape

(

)

const

multiConformerMode() [1/2]

void CDPL::Shape::GaussianShapeGenerator::multiConformerMode

(

bool

multi_conf

)

multiConformerMode() [2/2]

bool CDPL::Shape::GaussianShapeGenerator::multiConformerMode

(

)

const

includeHydrogens() [1/2]

void CDPL::Shape::GaussianShapeGenerator::includeHydrogens

(

bool

include

)

includeHydrogens() [2/2]

bool CDPL::Shape::GaussianShapeGenerator::includeHydrogens

(

)

const

setAtomRadius()

void CDPL::Shape::GaussianShapeGenerator::setAtomRadius

(

double

radius

)

getAtomRadius()

double CDPL::Shape::GaussianShapeGenerator::getAtomRadius

(

)

const

setAtomHardness()

void CDPL::Shape::GaussianShapeGenerator::setAtomHardness

(

double

hardness

)

getAtomHardness()

double CDPL::Shape::GaussianShapeGenerator::getAtomHardness

(

)

setFeatureRadius()

void CDPL::Shape::GaussianShapeGenerator::setFeatureRadius

(

double

radius

)

getFeatureRadius()

double CDPL::Shape::GaussianShapeGenerator::getFeatureRadius

(

)

const

setFeatureHardness()

void CDPL::Shape::GaussianShapeGenerator::setFeatureHardness

(

double

hardness

)

getFeatureHardness()

double CDPL::Shape::GaussianShapeGenerator::getFeatureHardness

(

)

setPharmacophoreGenerator()

void CDPL::Shape::GaussianShapeGenerator::setPharmacophoreGenerator

(

Pharm::PharmacophoreGenerator &

gen

)

getPharmacophoreGenerator()

Pharm::PharmacophoreGenerator& CDPL::Shape::GaussianShapeGenerator::getPharmacophoreGenerator

(

)

const

getDefaultPharmacophoreGenerator() [1/2]

const Pharm::DefaultPharmacophoreGenerator& CDPL::Shape::GaussianShapeGenerator::getDefaultPharmacophoreGenerator

(

)

const

getDefaultPharmacophoreGenerator() [2/2]

Pharm::DefaultPharmacophoreGenerator& CDPL::Shape::GaussianShapeGenerator::getDefaultPharmacophoreGenerator

(

)

generate()

const GaussianShapeSet& CDPL::Shape::GaussianShapeGenerator::generate

(

const Chem::MolecularGraph &

molgraph

)

getShapes()

const GaussianShapeSet& CDPL::Shape::GaussianShapeGenerator::getShapes

(

)

const

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

• GaussianShapeGenerator.hpp