CDPL.Pharm.ScreeningDBCreator Class Reference

Abstract base class for creators that build optimized pharmacophore screening databases. More...

Inheritance diagram for CDPL.Pharm.ScreeningDBCreator:

Classes
class	Mode
	Specifies how an existing database file is treated by open(). More...

Public Member Functions
None	__init__ ()
	Initializes the ScreeningDBCreator instance.
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)
	Opens the database identified by name in the specified mode. More...
None	close ()
	Closes the currently open database.
Mode	getMode ()
	Returns the mode in which the currently open database was opened. More...
bool	allowDuplicateEntries ()
	Tells whether duplicate molecule entries are allowed. More...
bool	process (Chem.MolecularGraph molgraph)
	Processes molgraph and adds it (or its derived pharmacophores) to the database. More...
bool	merge (ScreeningDBAccessor db_acc, BoolDoubleFunctor func)
	Merges the contents of db_acc into the currently open database. More...
int	getNumProcessed ()
	Returns the number of molecules processed since the database was opened. More...
int	getNumRejected ()
	Returns the number of molecules that were rejected (e.g. More...
int	getNumDeleted ()
	Returns the number of entries that were deleted since the database was opened. More...
int	getNumInserted ()
	Returns the number of entries that were inserted since the database was opened. More...
str	getDatabaseName ()
	Returns the name of the currently open database. More...

Properties
	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

Abstract base class for creators that build optimized pharmacophore screening databases.

Member Function Documentation

getObjectID()

int CDPL.Pharm.ScreeningDBCreator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ScreeningDBCreator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ScreeningDBCreator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

open()

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

Opens the database identified by name in the specified mode.

Parameters

name	The database name (path, URI, etc., interpreted by the concrete subclass).
mode	The open mode (see Mode).
allow_dup_entries	If True, duplicate molecule entries are allowed. If False, duplicates are rejected.

getMode()

Mode CDPL.Pharm.ScreeningDBCreator.getMode

(

)

Returns the mode in which the currently open database was opened.

Returns

The open mode.

allowDuplicateEntries()

bool CDPL.Pharm.ScreeningDBCreator.allowDuplicateEntries

(

)

Tells whether duplicate molecule entries are allowed.

Returns

True if duplicates are allowed, and False otherwise.

process()

bool CDPL.Pharm.ScreeningDBCreator.process

(

Chem.MolecularGraph

molgraph

)

Processes molgraph and adds it (or its derived pharmacophores) to the database.

Parameters

molgraph

The molecular graph to process.

Returns

True if at least one entry was inserted, and False otherwise (e.g. when duplicates are rejected).

merge()

bool CDPL.Pharm.ScreeningDBCreator.merge	(	ScreeningDBAccessor	db_acc,
		BoolDoubleFunctor	func
	)

Merges the contents of db_acc into the currently open database.

Parameters

db_acc	The source database accessor.
func	An optional progress-reporting callback (called repeatedly with a fraction in [0, 1]).

Returns

True if the merge completed successfully, and False if it was aborted by the callback.

getNumProcessed()

int CDPL.Pharm.ScreeningDBCreator.getNumProcessed

(

)

Returns the number of molecules processed since the database was opened.

Returns

The processed-molecule count.

getNumRejected()

int CDPL.Pharm.ScreeningDBCreator.getNumRejected

(

)

Returns the number of molecules that were rejected (e.g.

as duplicates) since the database was opened.

Returns

The rejected-molecule count.

getNumDeleted()

int CDPL.Pharm.ScreeningDBCreator.getNumDeleted

(

)

Returns the number of entries that were deleted since the database was opened.

Returns

The deleted-entry count.

getNumInserted()

int CDPL.Pharm.ScreeningDBCreator.getNumInserted

(

)

Returns the number of entries that were inserted since the database was opened.

Returns

The inserted-entry count.

getDatabaseName()

str CDPL.Pharm.ScreeningDBCreator.getDatabaseName

(

)

Returns the name of the currently open database.

Returns

A reference to the database name.