Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Pharm::PharmacophoreGenerator Class Reference

PharmacophoreGenerator. More...

#include <PharmacophoreGenerator.hpp>

+ Inheritance diagram for CDPL::Pharm::PharmacophoreGenerator:

Public Types

typedef std::shared_ptr< PharmacophoreGeneratorSharedPointer
 

Public Member Functions

 PharmacophoreGenerator ()
 Constructs the PharmacophoreGenerator instance. More...
 
 PharmacophoreGenerator (const PharmacophoreGenerator &gen)
 
virtual ~PharmacophoreGenerator ()
 
PharmacophoreGeneratoroperator= (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::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () 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

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
typeAn identifier for the type of the features to enable/disable.
enabletrue 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
typeAn 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
typeAn identifier for the type of features the generator instance gets used for.
ftr_genThe generator instance.

◆ removeFeatureGenerator()

void CDPL::Pharm::PharmacophoreGenerator::removeFeatureGenerator ( unsigned int  type)

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

Parameters
typeAn 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
typeAn 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
molgraphThe molecular graph for which to perceive the features.
pharmThe pharmacophore instance where the generated output features get appended.
appendIf 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
funcThe 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

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