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

Inheritance diagram for CDPL.Pharm.PSDScreeningDBCreator:

Public Member Functions
None	__init__ ()
	Initializes the PSDScreeningDBCreator instance.

None	__init__ (str name, Mode mode=CDPL.Pharm.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...

Public Member Functions inherited from CDPL.Pharm.ScreeningDBCreator
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

None	open (str name, Mode mode=CDPL.Pharm.Mode.CREATE, bool allow_dup_entries=True)

None	close ()

Mode	getMode ()

bool	allowDuplicateEntries ()

bool	process (Chem.MolecularGraph molgraph)

bool	merge (ScreeningDBAccessor db_acc, BoolDoubleFunctor func)

int	getNumProcessed ()

int	getNumRejected ()

int	getNumDeleted ()

int	getNumInserted ()

str	getDatabaseName ()

Additional Inherited Members
Properties inherited from CDPL.Pharm.ScreeningDBCreator
	objectID = property(getObjectID)

	mode = property(getMode)

	allowDuplicates = property(allowDuplicateEntries)

	numProcessed = property(getNumProcessed)

	numRejected = property(getNumRejected)

	numDeleted = property(getNumDeleted)

	numInserted = property(getNumInserted)

	databaseName = property(getDatabaseName)

Detailed Description

A class for the creation of optimized pharmacophore screening databases.

Constructor & Destructor Documentation

None CDPL.Pharm.PSDScreeningDBCreator.__init__	(	str	name,
		Mode	mode = `CDPL.Pharm.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.