CDPL.Pharm.DefaultPharmacophoreGenerator Class Reference

DefaultPharmacophoreGenerator. More...

Inheritance diagram for CDPL.Pharm.DefaultPharmacophoreGenerator:

Classes
class	Configuration
	Flags controlling feature generation. More...

Public Member Functions
None	__init__ (int config=CDPL.Pharm.Configuration.DEFAULT_CONFIG)
	Constructs the DefaultPharmacophoreGenerator instance.
None	__init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm, int config=CDPL.Pharm.Configuration.DEFAULT_CONFIG)
	Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More...
None	__init__ (DefaultPharmacophoreGenerator gen)
	Initializes a copy of the DefaultPharmacophoreGenerator instance gen. More...
None	applyConfiguration (int config)
Public Member Functions inherited from CDPL.Pharm.PharmacophoreGenerator
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...

Additional Inherited Members
Properties inherited from CDPL.Pharm.PharmacophoreGenerator
	objectID = property(getObjectID)
	atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)

Detailed Description

DefaultPharmacophoreGenerator.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.DefaultPharmacophoreGenerator.__init__	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm,
		int	config = CDPL.Pharm.Configuration.DEFAULT_CONFIG
	)

Perceives all 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 output pharmacophore where to add the generated features.
config	Feature generation configuration.

__init__() [2/2]

None CDPL.Pharm.DefaultPharmacophoreGenerator.__init__

(

DefaultPharmacophoreGenerator

gen

)

Initializes a copy of the DefaultPharmacophoreGenerator instance gen.

Parameters

gen	The DefaultPharmacophoreGenerator instance to copy.

Member Function Documentation

applyConfiguration()

None CDPL.Pharm.DefaultPharmacophoreGenerator.applyConfiguration

(

int

config

)

Parameters

config