CDPL::Pharm::FeatureGenerator Class Reference

Abstract base class for generators that perceive one type of pharmacophore feature (e.g. an aromatic ring or H-bond donor) and append the perceived features to a Pharm::Pharmacophore. More...

#include <FeatureGenerator.hpp>

Inheritance diagram for CDPL::Pharm::FeatureGenerator:

Public Types
typedef std::shared_ptr< FeatureGenerator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureGenerator instances. More...

Public Member Functions
	FeatureGenerator ()
	Constructs the FeatureGenerator instance. More...
virtual	~FeatureGenerator ()
	Virtual destructor. More...
virtual void	setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
	Specifies a function for the retrieval of atom 3D-coordinates. More...
const Chem::Atom3DCoordinatesFunction &	getAtom3DCoordinatesFunction () const
	Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
virtual void	generate (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)=0
	Perceives pharmacophore features and adds them to the pharmacophore pharm. More...
virtual SharedPointer	clone () const =0
	Creates a deep copy of the FeatureGenerator instance. More...

Protected Member Functions
	FeatureGenerator (const FeatureGenerator &gen)
	Constructs a copy of the FeatureGenerator instance gen. More...
FeatureGenerator &	operator= (const FeatureGenerator &gen)
	Copy assignment operator. More...

Detailed Description

Abstract base class for generators that perceive one type of pharmacophore feature (e.g. an aromatic ring or H-bond donor) and append the perceived features to a Pharm::Pharmacophore.

Member Typedef Documentation

SharedPointer

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

A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureGenerator instances.

Constructor & Destructor Documentation

FeatureGenerator() [1/2]

CDPL::Pharm::FeatureGenerator::FeatureGenerator

(

)

Constructs the FeatureGenerator instance.

~FeatureGenerator()

virtual CDPL::Pharm::FeatureGenerator::~FeatureGenerator ( )

inlinevirtual

Virtual destructor.

FeatureGenerator() [2/2]

CDPL::Pharm::FeatureGenerator::FeatureGenerator ( const FeatureGenerator &  gen )

protected

Constructs a copy of the FeatureGenerator instance gen.

Parameters

gen	The FeatureGenerator instance to copy.

Member Function Documentation

setAtom3DCoordinatesFunction()

virtual void CDPL::Pharm::FeatureGenerator::setAtom3DCoordinatesFunction ( const Chem::Atom3DCoordinatesFunction &  func )

virtual

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

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

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

(

)

const

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

Returns

A const reference to the registered atom 3D-coordinates function.

generate()

virtual void CDPL::Pharm::FeatureGenerator::generate ( const Chem::MolecularGraph &  molgraph, Pharmacophore &  pharm  )

pure virtual

Perceives pharmacophore features and adds them to the pharmacophore pharm.

Parameters

molgraph	The molecular graph for which to perceive the features.
pharm	The output pharmacophore where to add the generated features.

Implemented in CDPL::Pharm::PatternBasedFeatureGenerator.

clone()

virtual SharedPointer CDPL::Pharm::FeatureGenerator::clone ( ) const

pure virtual

Creates a deep copy of the FeatureGenerator instance.

Returns

A smart pointer to the cloned feature generator.

Implemented in CDPL::Pharm::PatternBasedFeatureGenerator, CDPL::Pharm::HydrophobicFeatureGenerator, CDPL::Pharm::HydrophobicAtomFeatureGenerator, and CDPL::Pharm::AromaticFeatureGenerator.

operator=()

FeatureGenerator& CDPL::Pharm::FeatureGenerator::operator= ( const FeatureGenerator &  gen )

protected

Copy assignment operator.

Parameters

gen	The FeatureGenerator instance to copy.

Returns

A reference to itself.

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

• FeatureGenerator.hpp