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

A class for accessing the data stored in pharmacophore screening databases. More...

#include <ScreeningDBAccessor.hpp>

+ Inheritance diagram for CDPL::Pharm::ScreeningDBAccessor:

Public Types

typedef std::shared_ptr< ScreeningDBAccessorSharedPointer
 

Public Member Functions

virtual ~ScreeningDBAccessor ()
 Virtual destructor. More...
 
virtual void open (const std::string &name)=0
 
virtual void close ()=0
 
virtual const std::string & getDatabaseName () const =0
 
virtual std::size_t getNumMolecules () const =0
 
virtual std::size_t getNumPharmacophores () const =0
 
virtual std::size_t getNumPharmacophores (std::size_t mol_idx) const =0
 
virtual void getMolecule (std::size_t mol_idx, Chem::Molecule &mol, bool overwrite=true) const =0
 
virtual void getPharmacophore (std::size_t pharm_idx, Pharmacophore &pharm, bool overwrite=true) const =0
 
virtual void getPharmacophore (std::size_t mol_idx, std::size_t mol_conf_idx, Pharmacophore &pharm, bool overwrite=true) const =0
 
virtual std::size_t getMoleculeIndex (std::size_t pharm_idx) const =0
 
virtual std::size_t getConformationIndex (std::size_t pharm_idx) const =0
 
virtual const FeatureTypeHistogramgetFeatureCounts (std::size_t pharm_idx) const =0
 
virtual const FeatureTypeHistogramgetFeatureCounts (std::size_t mol_idx, std::size_t mol_conf_idx) const =0
 

Protected Member Functions

ScreeningDBAccessoroperator= (const ScreeningDBAccessor &)
 

Detailed Description

A class for accessing the data stored in pharmacophore screening databases.

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ ~ScreeningDBAccessor()

virtual CDPL::Pharm::ScreeningDBAccessor::~ScreeningDBAccessor ( )
inlinevirtual

Virtual destructor.

Member Function Documentation

◆ open()

virtual void CDPL::Pharm::ScreeningDBAccessor::open ( const std::string &  name)
pure virtual

◆ close()

virtual void CDPL::Pharm::ScreeningDBAccessor::close ( )
pure virtual

◆ getDatabaseName()

virtual const std::string& CDPL::Pharm::ScreeningDBAccessor::getDatabaseName ( ) const
pure virtual

◆ getNumMolecules()

virtual std::size_t CDPL::Pharm::ScreeningDBAccessor::getNumMolecules ( ) const
pure virtual

◆ getNumPharmacophores() [1/2]

virtual std::size_t CDPL::Pharm::ScreeningDBAccessor::getNumPharmacophores ( ) const
pure virtual

◆ getNumPharmacophores() [2/2]

virtual std::size_t CDPL::Pharm::ScreeningDBAccessor::getNumPharmacophores ( std::size_t  mol_idx) const
pure virtual

◆ getMolecule()

virtual void CDPL::Pharm::ScreeningDBAccessor::getMolecule ( std::size_t  mol_idx,
Chem::Molecule mol,
bool  overwrite = true 
) const
pure virtual

◆ getPharmacophore() [1/2]

virtual void CDPL::Pharm::ScreeningDBAccessor::getPharmacophore ( std::size_t  pharm_idx,
Pharmacophore pharm,
bool  overwrite = true 
) const
pure virtual

◆ getPharmacophore() [2/2]

virtual void CDPL::Pharm::ScreeningDBAccessor::getPharmacophore ( std::size_t  mol_idx,
std::size_t  mol_conf_idx,
Pharmacophore pharm,
bool  overwrite = true 
) const
pure virtual

◆ getMoleculeIndex()

virtual std::size_t CDPL::Pharm::ScreeningDBAccessor::getMoleculeIndex ( std::size_t  pharm_idx) const
pure virtual

◆ getConformationIndex()

virtual std::size_t CDPL::Pharm::ScreeningDBAccessor::getConformationIndex ( std::size_t  pharm_idx) const
pure virtual

◆ getFeatureCounts() [1/2]

virtual const FeatureTypeHistogram& CDPL::Pharm::ScreeningDBAccessor::getFeatureCounts ( std::size_t  pharm_idx) const
pure virtual

◆ getFeatureCounts() [2/2]

virtual const FeatureTypeHistogram& CDPL::Pharm::ScreeningDBAccessor::getFeatureCounts ( std::size_t  mol_idx,
std::size_t  mol_conf_idx 
) const
pure virtual

◆ operator=()

ScreeningDBAccessor& CDPL::Pharm::ScreeningDBAccessor::operator= ( const ScreeningDBAccessor )
inlineprotected

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