Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
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
genThe 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
molgraphThe molecular graph for which to perceive the features.
pharmThe pharmacophore instance where the generated output features get appended.
appendIf 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
funcThe 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
typeAn identifier for the type of features the generator instance gets used for.
ftr_genThe generator instance.

◆ removeFeatureGenerator()

None CDPL.Pharm.PharmacophoreGenerator.removeFeatureGenerator ( int  type)

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

Parameters
typeAn 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
typeAn 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
typeAn identifier for the type of the features to enable/disable.
enableTrue 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
genThe PharmacophoreGenerator instance to copy.
Returns
self