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

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 ()
	Destructor. More...

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

CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator ( )

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.