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< PSDScreeningDBAccessor >	SharedPointer
Public Types inherited from CDPL::Pharm::ScreeningDBAccessor
typedef std::shared_ptr< ScreeningDBAccessor >	SharedPointer

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 (const PSDScreeningDBAccessor &)=delete
	~PSDScreeningDBAccessor ()
	Destructor. More...
PSDScreeningDBAccessor &	operator= (const PSDScreeningDBAccessor &)=delete
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 FeatureTypeHistogram &	getFeatureCounts (std::size_t pharm_idx) const
const FeatureTypeHistogram &	getFeatureCounts (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
ScreeningDBAccessor &	operator= (const ScreeningDBAccessor &)

Detailed Description

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

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<PSDScreeningDBAccessor> CDPL::Pharm::PSDScreeningDBAccessor::SharedPointer

Constructor & Destructor Documentation

PSDScreeningDBAccessor() [1/3]

CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor

(

)

PSDScreeningDBAccessor() [2/3]

CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor

(

const std::string &

name

)

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

Parameters

name	The name of the database-file.

PSDScreeningDBAccessor() [3/3]

CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor ( const PSDScreeningDBAccessor &  )

delete

~PSDScreeningDBAccessor()

CDPL::Pharm::PSDScreeningDBAccessor::~PSDScreeningDBAccessor

(

)

Destructor.

Member Function Documentation

operator=()

PSDScreeningDBAccessor& CDPL::Pharm::PSDScreeningDBAccessor::operator= ( const PSDScreeningDBAccessor &  )

delete

open()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

close()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getDatabaseName()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getNumMolecules()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getNumPharmacophores() [1/2]

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getNumPharmacophores() [2/2]

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getMolecule()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getPharmacophore() [1/2]

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

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

Implements CDPL::Pharm::ScreeningDBAccessor.

getMoleculeIndex()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getConformationIndex()

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getFeatureCounts() [1/2]

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

getFeatureCounts() [2/2]

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

virtual

Implements CDPL::Pharm::ScreeningDBAccessor.

---

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

• PSDScreeningDBAccessor.hpp