Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | List of all members
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
molgraphThe molecular graph for which to perceive the features.
pharmThe output pharmacophore where to add the generated features.
configFeature generation configuration.

◆ __init__() [2/2]

None CDPL.Pharm.DefaultPharmacophoreGenerator.__init__ ( DefaultPharmacophoreGenerator  gen)

Initializes a copy of the DefaultPharmacophoreGenerator instance gen.

Parameters
genThe DefaultPharmacophoreGenerator instance to copy.

Member Function Documentation

◆ applyConfiguration()

None CDPL.Pharm.DefaultPharmacophoreGenerator.applyConfiguration ( int  config)
Parameters
config