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

A class for accessing pharmacophore screening databases in the built-in optimized format. More...

#include <PSDScreeningDBAccessor.hpp>

+ Inheritance diagram for CDPL::Pharm::PSDScreeningDBAccessor:

Public Types

typedef std::shared_ptr< PSDScreeningDBAccessorSharedPointer
 
- Public Types inherited from CDPL::Pharm::ScreeningDBAccessor
typedef std::shared_ptr< ScreeningDBAccessorSharedPointer
 

Public Member Functions

 PSDScreeningDBAccessor ()
 
 PSDScreeningDBAccessor (const std::string &name)
 Constructs a ScreeningDBAccessor instance that will read data from the database-file specified by name. More...
 
 ~PSDScreeningDBAccessor ()
 Destructor. More...
 
void open (const std::string &name)
 
void close ()
 
const std::string & getDatabaseName () const
 
std::size_t getNumMolecules () const
 
std::size_t getNumPharmacophores () const
 
std::size_t getNumPharmacophores (std::size_t mol_idx) const
 
void getMolecule (std::size_t mol_idx, Chem::Molecule &mol, bool overwrite=true) const
 
void getPharmacophore (std::size_t pharm_idx, Pharmacophore &pharm, bool overwrite=true) const
 
void getPharmacophore (std::size_t mol_idx, std::size_t mol_conf_idx, Pharmacophore &pharm, bool overwrite=true) const
 
std::size_t getMoleculeIndex (std::size_t pharm_idx) const
 
std::size_t getConformationIndex (std::size_t pharm_idx) const
 
const FeatureTypeHistogramgetFeatureCounts (std::size_t pharm_idx) const
 
const FeatureTypeHistogramgetFeatureCounts (std::size_t mol_idx, std::size_t mol_conf_idx) const
 
- Public Member Functions inherited from CDPL::Pharm::ScreeningDBAccessor
virtual ~ScreeningDBAccessor ()
 Virtual destructor. More...
 

Additional Inherited Members

- Protected Member Functions inherited from CDPL::Pharm::ScreeningDBAccessor
ScreeningDBAccessoroperator= (const ScreeningDBAccessor &)
 

Detailed Description

A class for accessing pharmacophore screening databases in the built-in optimized format.

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ PSDScreeningDBAccessor() [1/2]

CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor ( )

◆ PSDScreeningDBAccessor() [2/2]

CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor ( const std::string &  name)

Constructs a ScreeningDBAccessor instance that will read data from the database-file specified by name.

Parameters
nameThe name of the database-file.

◆ ~PSDScreeningDBAccessor()

CDPL::Pharm::PSDScreeningDBAccessor::~PSDScreeningDBAccessor ( )

Destructor.

Member Function Documentation

◆ open()

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

◆ close()

void CDPL::Pharm::PSDScreeningDBAccessor::close ( )
virtual

◆ getDatabaseName()

const std::string& CDPL::Pharm::PSDScreeningDBAccessor::getDatabaseName ( ) const
virtual

◆ getNumMolecules()

std::size_t CDPL::Pharm::PSDScreeningDBAccessor::getNumMolecules ( ) const
virtual

◆ getNumPharmacophores() [1/2]

std::size_t CDPL::Pharm::PSDScreeningDBAccessor::getNumPharmacophores ( ) const
virtual

◆ getNumPharmacophores() [2/2]

std::size_t CDPL::Pharm::PSDScreeningDBAccessor::getNumPharmacophores ( std::size_t  mol_idx) const
virtual

◆ getMolecule()

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

◆ getPharmacophore() [1/2]

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

◆ getPharmacophore() [2/2]

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

◆ getMoleculeIndex()

std::size_t CDPL::Pharm::PSDScreeningDBAccessor::getMoleculeIndex ( std::size_t  pharm_idx) const
virtual

◆ getConformationIndex()

std::size_t CDPL::Pharm::PSDScreeningDBAccessor::getConformationIndex ( std::size_t  pharm_idx) const
virtual

◆ getFeatureCounts() [1/2]

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

◆ getFeatureCounts() [2/2]

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

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