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

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
 
PharmacophoreGeneratorgetCorePharmacophoreGenerator ()
 
const PharmacophoreGeneratorgetCorePharmacophoreGenerator () const
 
PharmacophoreGeneratorgetEnvironmentPharmacophoreGenerator ()
 
const PharmacophoreGeneratorgetEnvironmentPharmacophoreGenerator () const
 
InteractionAnalyzergetInteractionAnalyzer ()
 
const InteractionAnalyzergetInteractionAnalyzer () const
 
const PharmacophoregetCorePharmacophore () const
 
const PharmacophoregetEnvironmentPharmacophore () const
 
const FeatureMappinggetInteractionMapping () const
 
const Chem::FragmentgetCoreEnvironment () 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: