InteractionPharmacophoreGenerator. More...

#include <InteractionPharmacophoreGenerator.hpp>

Public Member Functions
	InteractionPharmacophoreGenerator (DefaultPharmacophoreGenerator::Configuration core_ph4_gen_cfg=DefaultPharmacophoreGenerator::DEFAULT_CONFIG, DefaultPharmacophoreGenerator::Configuration env_ph4_gen_cfg=DefaultPharmacophoreGenerator::DEFAULT_CONFIG)
	Constructs the `InteractionPharmacophoreGenerator` instance. More...

void	setCoreEnvironmentRadius (double radius)

double	getCoreEnvironmentRadius () const

void	addExclusionVolumes (bool add)

bool	exclusionVolumesAdded () const

PharmacophoreGenerator &	getCorePharmacophoreGenerator ()

const PharmacophoreGenerator &	getCorePharmacophoreGenerator () const

PharmacophoreGenerator &	getEnvironmentPharmacophoreGenerator ()

const PharmacophoreGenerator &	getEnvironmentPharmacophoreGenerator () const

InteractionAnalyzer &	getInteractionAnalyzer ()

const InteractionAnalyzer &	getInteractionAnalyzer () const

const Pharmacophore &	getCorePharmacophore () const

const Pharmacophore &	getEnvironmentPharmacophore () const

const FeatureMapping &	getInteractionMapping () const

const Chem::Fragment &	getCoreEnvironment () const

void	generate (const Chem::MolecularGraph &core, const Chem::MolecularGraph &tgt, Pharmacophore &ia_pharm, bool extract_core_env, bool append=false)

Detailed Description

InteractionPharmacophoreGenerator.

Constructor & Destructor Documentation

◆ InteractionPharmacophoreGenerator()

CDPL::Pharm::InteractionPharmacophoreGenerator::InteractionPharmacophoreGenerator	(	DefaultPharmacophoreGenerator::Configuration	core_ph4_gen_cfg = `DefaultPharmacophoreGenerator::DEFAULT_CONFIG`,
		DefaultPharmacophoreGenerator::Configuration	env_ph4_gen_cfg = `DefaultPharmacophoreGenerator::DEFAULT_CONFIG`
	)

Constructs the InteractionPharmacophoreGenerator instance.

Member Function Documentation

◆ setCoreEnvironmentRadius()

void CDPL::Pharm::InteractionPharmacophoreGenerator::setCoreEnvironmentRadius ( double radius )

◆ getCoreEnvironmentRadius()

double CDPL::Pharm::InteractionPharmacophoreGenerator::getCoreEnvironmentRadius ( ) const

◆ addExclusionVolumes()

void CDPL::Pharm::InteractionPharmacophoreGenerator::addExclusionVolumes ( bool add )

◆ exclusionVolumesAdded()

bool CDPL::Pharm::InteractionPharmacophoreGenerator::exclusionVolumesAdded ( ) const

◆ getCorePharmacophoreGenerator() [1/2]

PharmacophoreGenerator& CDPL::Pharm::InteractionPharmacophoreGenerator::getCorePharmacophoreGenerator ( )

◆ getCorePharmacophoreGenerator() [2/2]

const PharmacophoreGenerator& CDPL::Pharm::InteractionPharmacophoreGenerator::getCorePharmacophoreGenerator ( ) const

◆ getEnvironmentPharmacophoreGenerator() [1/2]

PharmacophoreGenerator& CDPL::Pharm::InteractionPharmacophoreGenerator::getEnvironmentPharmacophoreGenerator ( )

◆ getEnvironmentPharmacophoreGenerator() [2/2]

const PharmacophoreGenerator& CDPL::Pharm::InteractionPharmacophoreGenerator::getEnvironmentPharmacophoreGenerator ( ) const

◆ getInteractionAnalyzer() [1/2]

InteractionAnalyzer& CDPL::Pharm::InteractionPharmacophoreGenerator::getInteractionAnalyzer ( )

◆ getInteractionAnalyzer() [2/2]

const InteractionAnalyzer& CDPL::Pharm::InteractionPharmacophoreGenerator::getInteractionAnalyzer ( ) const

◆ getCorePharmacophore()

const Pharmacophore& CDPL::Pharm::InteractionPharmacophoreGenerator::getCorePharmacophore ( ) const

◆ getEnvironmentPharmacophore()

const Pharmacophore& CDPL::Pharm::InteractionPharmacophoreGenerator::getEnvironmentPharmacophore ( ) const

◆ getInteractionMapping()

const FeatureMapping& CDPL::Pharm::InteractionPharmacophoreGenerator::getInteractionMapping ( ) const

◆ getCoreEnvironment()

const Chem::Fragment& CDPL::Pharm::InteractionPharmacophoreGenerator::getCoreEnvironment ( ) const

◆ generate()

void CDPL::Pharm::InteractionPharmacophoreGenerator::generate	(	const Chem::MolecularGraph &	core,
		const Chem::MolecularGraph &	tgt,
		Pharmacophore &	ia_pharm,
		bool	extract_core_env,
		bool	append = `false`
	)

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

InteractionPharmacophoreGenerator.hpp

Public Member Functions