CDPL.Shape.ScreeningProcessor Class Reference

High-level driver for shape-based virtual screening of molecular databases. More...

Inheritance diagram for CDPL.Shape.ScreeningProcessor:

Public Member Functions
None	__init__ ()
	Constructs an empty ScreeningProcessor instance.
None	__init__ (Chem.MolecularGraph query)
	Constructs a ScreeningProcessor instance with query as the single query molecule. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setHitCallback (VoidMolecularGraph2AlignmentResultFunctor func)
	Sets the callback that is invoked for every alignment hit produced by process(). More...
VoidMolecularGraph2AlignmentResultFunctor	getHitCallback ()
	Returns the currently configured hit callback. More...
ScreeningSettings	getSettings ()
	Returns the current screening settings (mutable). More...
None	clearQuerySet ()
	Removes all query molecules.
None	addQuery (Chem.MolecularGraph molgraph)
	Adds molgraph to the query set. More...
int	getQuerySetSize ()
	Returns the number of query molecules. More...
Chem.MolecularGraph	getQuery (int idx)
	Returns the query molecule at index idx. More...
bool	process (Chem.MolecularGraph molgraph)
	Processes the database molecule molgraph, aligning it against all query molecules. More...

Properties
	objectID = property(getObjectID)
	hitCallback = property(getHitCallback, setHitCallback)
	settings = property(getSettings)
	querySetSize = property(getQuerySetSize)

Detailed Description

High-level driver for shape-based virtual screening of molecular databases.

The processor maintains a set of query molecules and aligns each incoming database molecule against all of them, reporting alignment hits through a user-supplied callback. The behaviour (similarity score type, shape generation, alignment options, etc.) is configured via the embedded Shape.ScreeningSettings instance.

Constructor & Destructor Documentation

__init__()

None CDPL.Shape.ScreeningProcessor.__init__

(

Chem.MolecularGraph

query

)

Constructs a ScreeningProcessor instance with query as the single query molecule.

Parameters

query

The query molecule.

Member Function Documentation

getObjectID()

int CDPL.Shape.ScreeningProcessor.getObjectID

(

)

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

Different Python ScreeningProcessor 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 ScreeningProcessor 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.

setHitCallback()

None CDPL.Shape.ScreeningProcessor.setHitCallback

(

VoidMolecularGraph2AlignmentResultFunctor

func

)

Sets the callback that is invoked for every alignment hit produced by process().

Parameters

func	The hit-callback function.

getHitCallback()

VoidMolecularGraph2AlignmentResultFunctor CDPL.Shape.ScreeningProcessor.getHitCallback

(

)

Returns the currently configured hit callback.

Returns

A reference to the hit-callback function.

getSettings()

ScreeningSettings CDPL.Shape.ScreeningProcessor.getSettings

(

)

Returns the current screening settings (mutable).

Returns

A reference to the screening settings.

addQuery()

None CDPL.Shape.ScreeningProcessor.addQuery

(

Chem.MolecularGraph

molgraph

)

Adds molgraph to the query set.

Parameters

molgraph

The query molecule.

getQuerySetSize()

int CDPL.Shape.ScreeningProcessor.getQuerySetSize

(

)

Returns the number of query molecules.

Returns

The number of query molecules.

getQuery()

Chem.MolecularGraph CDPL.Shape.ScreeningProcessor.getQuery

(

int

idx

)

Returns the query molecule at index idx.

Parameters

idx	The zero-based index of the query molecule.

Returns

A reference to the query molecule.

Exceptions

Base.IndexError

if the number of query molecules is zero or idx is not in the range [0, getQuerySetSize() - 1].

process()

bool CDPL.Shape.ScreeningProcessor.process

(

Chem.MolecularGraph

molgraph

)

Processes the database molecule molgraph, aligning it against all query molecules.

Parameters

molgraph

The database molecule.

Returns

True if at least one alignment hit was produced for molgraph, and False otherwise.