CDPL::Pharm::PSDScreeningDBCreator Class Reference

A class for the creation of optimized pharmacophore screening databases. More...

#include <PSDScreeningDBCreator.hpp>

Inheritance diagram for CDPL::Pharm::PSDScreeningDBCreator:

Public Types
typedef std::shared_ptr< PSDScreeningDBCreator >	SharedPointer
Public Types inherited from CDPL::Pharm::ScreeningDBCreator
enum	Mode {   CREATE ,   UPDATE ,   APPEND }
typedef std::shared_ptr< ScreeningDBCreator >	SharedPointer
typedef std::function< bool(double)>	ProgressCallbackFunction

Public Member Functions
	PSDScreeningDBCreator ()
	PSDScreeningDBCreator (const std::string &name, Mode mode=CREATE, bool allow_dup_entries=true)
	Constructs a PSDScreeningDBCreator instance that will write data to the database-file specified by name in the given insert mode. More...
	PSDScreeningDBCreator (const PSDScreeningDBCreator &)=delete
	~PSDScreeningDBCreator ()
	Destructor. More...
PSDScreeningDBCreator &	operator= (const PSDScreeningDBCreator &)=delete
void	open (const std::string &name, Mode mode=CREATE, bool allow_dup_entries=true)
void	close ()
Mode	getMode () const
bool	allowDuplicateEntries () const
bool	process (const Chem::MolecularGraph &molgraph)
bool	merge (const ScreeningDBAccessor &db_acc, const ProgressCallbackFunction &func)
const std::string &	getDatabaseName () const
std::size_t	getNumProcessed () const
std::size_t	getNumRejected () const
std::size_t	getNumDeleted () const
std::size_t	getNumInserted () const
Public Member Functions inherited from CDPL::Pharm::ScreeningDBCreator
virtual	~ScreeningDBCreator ()
	Virtual destructor. More...

Additional Inherited Members
Protected Member Functions inherited from CDPL::Pharm::ScreeningDBCreator
ScreeningDBCreator &	operator= (const ScreeningDBCreator &)

Detailed Description

A class for the creation of optimized pharmacophore screening databases.

Member Typedef Documentation

SharedPointer

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

Constructor & Destructor Documentation

PSDScreeningDBCreator() [1/3]

CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator

(

)

PSDScreeningDBCreator() [2/3]

CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator	(	const std::string &	name,
		Mode	mode = CREATE,
		bool	allow_dup_entries = true
	)

Constructs a PSDScreeningDBCreator instance that will write data to the database-file specified by name in the given insert mode.

Parameters

name	The name of the database-file.
mode	Specifies whether to (re)create the database or to update/append to existing records.
allow_dup_entries	Specifies whether input molecules that are duplicates of already stored molecules should be discarded.

PSDScreeningDBCreator() [3/3]

CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator ( const PSDScreeningDBCreator &  )

delete

~PSDScreeningDBCreator()

CDPL::Pharm::PSDScreeningDBCreator::~PSDScreeningDBCreator

(

)

Destructor.

Member Function Documentation

operator=()

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

delete

open()

void CDPL::Pharm::PSDScreeningDBCreator::open ( const std::string &  name, Mode  mode = CREATE, bool  allow_dup_entries = true  )

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

close()

void CDPL::Pharm::PSDScreeningDBCreator::close ( )

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getMode()

Mode CDPL::Pharm::PSDScreeningDBCreator::getMode ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

allowDuplicateEntries()

bool CDPL::Pharm::PSDScreeningDBCreator::allowDuplicateEntries ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

process()

bool CDPL::Pharm::PSDScreeningDBCreator::process ( const Chem::MolecularGraph &  molgraph )

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

merge()

bool CDPL::Pharm::PSDScreeningDBCreator::merge ( const ScreeningDBAccessor &  db_acc, const ProgressCallbackFunction &  func  )

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getDatabaseName()

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

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getNumProcessed()

std::size_t CDPL::Pharm::PSDScreeningDBCreator::getNumProcessed ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getNumRejected()

std::size_t CDPL::Pharm::PSDScreeningDBCreator::getNumRejected ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getNumDeleted()

std::size_t CDPL::Pharm::PSDScreeningDBCreator::getNumDeleted ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

getNumInserted()

std::size_t CDPL::Pharm::PSDScreeningDBCreator::getNumInserted ( ) const

virtual

Implements CDPL::Pharm::ScreeningDBCreator.

---

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

• PSDScreeningDBCreator.hpp