CDPL::Pharm::PharmacophoreGenerator Class Reference

PharmacophoreGenerator. More...

#include <PharmacophoreGenerator.hpp>

Inheritance diagram for CDPL::Pharm::PharmacophoreGenerator:

Public Types
typedef std::shared_ptr< PharmacophoreGenerator >	SharedPointer

Public Member Functions
	PharmacophoreGenerator ()
	Constructs the PharmacophoreGenerator instance. More...
	PharmacophoreGenerator (const PharmacophoreGenerator &gen)
virtual	~PharmacophoreGenerator ()
PharmacophoreGenerator &	operator= (const PharmacophoreGenerator &gen)
void	enableFeature (unsigned int type, bool enable)
	Enables or disables the generation of features of the specified type. More...
bool	isFeatureEnabled (unsigned int type) const
	Tells whether the generation of features of the specified type is currently enabled or disabled. More...
void	clearEnabledFeatures ()
	Disables the generation of all types features. More...
void	setFeatureGenerator (unsigned int type, const FeatureGenerator::SharedPointer &ftr_gen)
	Specifies a Pharm::FeatureGenerator instance that gets used for the generation of the specified type of features. More...
void	removeFeatureGenerator (unsigned int type)
	Removes the Pharm::FeatureGenerator instance for the specified type of features. More...
FeatureGenerator::SharedPointer	getFeatureGenerator (unsigned int type) const
	Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified type of features. More...
void	generate (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool append=false)
	Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More...
void	setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
	Specifies a function for the retrieval of atom 3D-coordinates for feature generation. More...
const Chem::Atom3DCoordinatesFunction &	getAtom3DCoordinatesFunction () const
	Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
SharedPointer	clone () const

Detailed Description

PharmacophoreGenerator.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<PharmacophoreGenerator> CDPL::Pharm::PharmacophoreGenerator::SharedPointer

Constructor & Destructor Documentation

PharmacophoreGenerator() [1/2]

CDPL::Pharm::PharmacophoreGenerator::PharmacophoreGenerator

(

)

Constructs the PharmacophoreGenerator instance.

PharmacophoreGenerator() [2/2]

CDPL::Pharm::PharmacophoreGenerator::PharmacophoreGenerator

(

const PharmacophoreGenerator &

gen

)

~PharmacophoreGenerator()

virtual CDPL::Pharm::PharmacophoreGenerator::~PharmacophoreGenerator ( )

inlinevirtual

Member Function Documentation

operator=()

PharmacophoreGenerator& CDPL::Pharm::PharmacophoreGenerator::operator=

(

const PharmacophoreGenerator &

gen

)

enableFeature()

void CDPL::Pharm::PharmacophoreGenerator::enableFeature	(	unsigned int	type,
		bool	enable
	)

Enables or disables the generation of features of the specified type.

Parameters

type	An identifier for the type of the features to enable/disable.
enable	true if the generation of the given type of features should be enabled, and false if disabled.

isFeatureEnabled()

bool CDPL::Pharm::PharmacophoreGenerator::isFeatureEnabled

(

unsigned int

type

)

const

Tells whether the generation of features of the specified type is currently enabled or disabled.

Parameters

type	An identifier for the type of the features.

Returns

true if the generation of the given type of features is enabled, and false otherwise.

clearEnabledFeatures()

void CDPL::Pharm::PharmacophoreGenerator::clearEnabledFeatures

(

)

Disables the generation of all types features.

After calling this method, generate() will not produce any new features!

setFeatureGenerator()

void CDPL::Pharm::PharmacophoreGenerator::setFeatureGenerator	(	unsigned int	type,
		const FeatureGenerator::SharedPointer &	ftr_gen
	)

Specifies a Pharm::FeatureGenerator instance that gets used for the generation of the specified type of features.

Parameters

type	An identifier for the type of features the generator instance gets used for.
ftr_gen	The generator instance.

removeFeatureGenerator()

void CDPL::Pharm::PharmacophoreGenerator::removeFeatureGenerator

(

unsigned int

type

)

Removes the Pharm::FeatureGenerator instance for the specified type of features.

Parameters

type	An identifier for the type of features for which the generator instance has to be removed.

getFeatureGenerator()

FeatureGenerator::SharedPointer CDPL::Pharm::PharmacophoreGenerator::getFeatureGenerator

(

unsigned int

type

)

const

Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified type of features.

Parameters

type	An identifier for the type of features of interest.

Returns

The registered generator instance.

generate()

void CDPL::Pharm::PharmacophoreGenerator::generate	(	const Chem::MolecularGraph &	molgraph,
		Pharmacophore &	pharm,
		bool	append = false
	)

Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm.

Parameters

molgraph	The molecular graph for which to perceive the features.
pharm	The pharmacophore instance where the generated output features get appended.
append	If false, pharm gets cleared before adding any new features.

setAtom3DCoordinatesFunction()

void CDPL::Pharm::PharmacophoreGenerator::setAtom3DCoordinatesFunction

(

const Chem::Atom3DCoordinatesFunction &

func

)

Specifies a function for the retrieval of atom 3D-coordinates for feature generation.

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

const Chem::Atom3DCoordinatesFunction& CDPL::Pharm::PharmacophoreGenerator::getAtom3DCoordinatesFunction

(

)

const

Returns the function that was registered for the retrieval of atom 3D-coordinates.

Returns

The registered atom 3D-coordinates function.

clone()

SharedPointer CDPL::Pharm::PharmacophoreGenerator::clone

(

)

const

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

• PharmacophoreGenerator.hpp