CDPL.Pharm.PharmacophoreGenerator Class Reference

PharmacophoreGenerator. More...

Inheritance diagram for CDPL.Pharm.PharmacophoreGenerator:

Public Member Functions
None	__init__ ()
	Constructs the PharmacophoreGenerator instance.
None	__init__ (PharmacophoreGenerator gen)
	Initializes a copy of the PharmacophoreGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	generate (Chem.MolecularGraph molgraph, Pharmacophore pharm, bool append=False)
	Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More...
PharmacophoreGenerator	clone ()
None	setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func)
	Specifies a function for the retrieval of atom 3D-coordinates for feature generation. More...
Chem.Atom3DCoordinatesFunction	getAtom3DCoordinatesFunction ()
	Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
None	setFeatureGenerator (int type, FeatureGenerator ftr_gen)
	Specifies a Pharm.FeatureGenerator instance that gets used for the generation of the specified type of features. More...
None	removeFeatureGenerator (int type)
	Removes the Pharm.FeatureGenerator instance for the specified type of features. More...
FeatureGenerator	getFeatureGenerator (int type)
	Returns the Pharm.FeatureGenerator instance that was registered for the generation of the specified type of features. More...
None	enableFeature (int type, bool enable)
	Enables or disables the generation of features of the specified type. More...
bool	isFeatureEnabled (int ft_type)
bool	clearEnabledFeatures (int self)
PharmacophoreGenerator	assign (PharmacophoreGenerator gen)
	Replaces the current state of self with a copy of the state of the PharmacophoreGenerator instance gen. More...

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

Detailed Description

PharmacophoreGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Pharm.PharmacophoreGenerator.__init__

(

PharmacophoreGenerator

gen

)

Initializes a copy of the PharmacophoreGenerator instance gen.

Parameters

gen	The PharmacophoreGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Pharm.PharmacophoreGenerator.getObjectID

(

)

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

Different Python PharmacophoreGenerator 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 PharmacophoreGenerator 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.

generate()

None CDPL.Pharm.PharmacophoreGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm,
		bool	append = False
	)

Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm.

Parameters

molgraph	The molecular graph for which to perceive the features.
pharm	The pharmacophore instance where the generated output features get appended.
append	If False, pharm gets cleared before adding any new features.

clone()

PharmacophoreGenerator CDPL.Pharm.PharmacophoreGenerator.clone

(

)

Returns

setAtom3DCoordinatesFunction()

None CDPL.Pharm.PharmacophoreGenerator.setAtom3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

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

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

Chem.Atom3DCoordinatesFunction CDPL.Pharm.PharmacophoreGenerator.getAtom3DCoordinatesFunction

(

)

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

Returns

The registered atom 3D-coordinates function.

setFeatureGenerator()

None CDPL.Pharm.PharmacophoreGenerator.setFeatureGenerator	(	int	type,
		FeatureGenerator	ftr_gen
	)

Specifies a Pharm.FeatureGenerator instance that gets used for the generation of the specified type of features.

Parameters

type	An identifier for the type of features the generator instance gets used for.
ftr_gen	The generator instance.

removeFeatureGenerator()

None CDPL.Pharm.PharmacophoreGenerator.removeFeatureGenerator

(

int

type

)

Removes the Pharm.FeatureGenerator instance for the specified type of features.

Parameters

type	An identifier for the type of features for which the generator instance has to be removed.

getFeatureGenerator()

FeatureGenerator CDPL.Pharm.PharmacophoreGenerator.getFeatureGenerator

(

int

type

)

Returns the Pharm.FeatureGenerator instance that was registered for the generation of the specified type of features.

Parameters

type	An identifier for the type of features of interest.

Returns

The registered generator instance.

enableFeature()

None CDPL.Pharm.PharmacophoreGenerator.enableFeature	(	int	type,
		bool	enable
	)

Enables or disables the generation of features of the specified type.

Parameters

type	An identifier for the type of the features to enable/disable.
enable	True if the generation of the given type of features should be enabled, and False if disabled.

isFeatureEnabled()

bool CDPL.Pharm.PharmacophoreGenerator.isFeatureEnabled

(

int

ft_type

)

Parameters

ft_type

Returns

clearEnabledFeatures()

bool CDPL.Pharm.PharmacophoreGenerator.clearEnabledFeatures

(

int

self

)

Parameters

arg1

Returns

assign()

PharmacophoreGenerator CDPL.Pharm.PharmacophoreGenerator.assign

(

PharmacophoreGenerator

gen

)

Replaces the current state of self with a copy of the state of the PharmacophoreGenerator instance gen.

Parameters

gen	The PharmacophoreGenerator instance to copy.

Returns

self