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

#include <GaussianShapeGenerator.hpp>

Public Types

typedef std::shared_ptr< GaussianShapeGeneratorSharedPointer
 

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::PharmacophoreGeneratorgetPharmacophoreGenerator () const
 
const Pharm::DefaultPharmacophoreGeneratorgetDefaultPharmacophoreGenerator () const
 
Pharm::DefaultPharmacophoreGeneratorgetDefaultPharmacophoreGenerator ()
 
const GaussianShapeSetgenerate (const Chem::MolecularGraph &molgraph)
 
const GaussianShapeSetgetShapes () const
 

Member Typedef Documentation

◆ 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

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