CDPL.Pharm.FeatureGenerator Class Reference

Abstract base class for generators that perceive one type of pharmacophore feature (e.g. More...

Inheritance diagram for CDPL.Pharm.FeatureGenerator:

Public Member Functions
None	__init__ ()
	Constructs the FeatureGenerator instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func)
	Specifies a function for the retrieval of atom 3D-coordinates. More...
Chem.Atom3DCoordinatesFunction	getAtom3DCoordinatesFunction ()
	Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
None	generate (Chem.MolecularGraph molgraph, Pharmacophore pharm)
	Perceives pharmacophore features and adds them to the pharmacophore pharm. More...
FeatureGenerator	clone ()
	Creates a deep copy of the FeatureGenerator instance. More...

Properties
	objectID = property(getObjectID)
	atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)

Detailed Description

Abstract base class for generators that perceive one type of pharmacophore feature (e.g.

an aromatic ring or H-bond donor) and append the perceived features to a Pharm.Pharmacophore.

Member Function Documentation

getObjectID()

int CDPL.Pharm.FeatureGenerator.getObjectID

(

)

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

Different Python FeatureGenerator 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 FeatureGenerator 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.

setAtom3DCoordinatesFunction()

None CDPL.Pharm.FeatureGenerator.setAtom3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

Specifies a function for the retrieval of atom 3D-coordinates.

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

Chem.Atom3DCoordinatesFunction CDPL.Pharm.FeatureGenerator.getAtom3DCoordinatesFunction

(

)

Returns the function that was registered for the retrieval of atom 3D-coordinates.

Returns

A reference to the registered atom 3D-coordinates function.

generate()

None CDPL.Pharm.FeatureGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm
	)

Perceives pharmacophore features and adds them to the pharmacophore pharm.

Parameters

molgraph	The molecular graph for which to perceive the features.
pharm	The output pharmacophore where to add the generated features.

Reimplemented in CDPL.Pharm.PatternBasedFeatureGenerator.

clone()

FeatureGenerator CDPL.Pharm.FeatureGenerator.clone

(

)

Creates a deep copy of the FeatureGenerator instance.

Returns

A smart reference to the cloned feature generator.