Chemical Data Processing Library C++ API - Version 1.1.1
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A class for accessing pharmacophore screening databases in the built-in optimized format. More...
#include <PSDScreeningDBAccessor.hpp>
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 () | |
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 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 &) |
A class for accessing pharmacophore screening databases in the built-in optimized format.
typedef std::shared_ptr<PSDScreeningDBAccessor> CDPL::Pharm::PSDScreeningDBAccessor::SharedPointer |
CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor | ( | ) |
CDPL::Pharm::PSDScreeningDBAccessor::PSDScreeningDBAccessor | ( | const std::string & | name | ) |
Constructs a ScreeningDBAccessor
instance that will read data from the database-file specified by name.
name | The name of the database-file. |
CDPL::Pharm::PSDScreeningDBAccessor::~PSDScreeningDBAccessor | ( | ) |
Destructor.
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virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
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virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
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virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
|
virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.
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virtual |
Implements CDPL::Pharm::ScreeningDBAccessor.