Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.Pharm.XBondAcceptorFeatureGenerator Class Reference

XBondAcceptorFeatureGenerator. More...

+ Inheritance diagram for CDPL.Pharm.XBondAcceptorFeatureGenerator:

Public Member Functions

None __init__ ()
 Constructs the XBondAcceptorFeatureGenerator instance.
 
None __init__ (XBondAcceptorFeatureGenerator gen)
 Initializes a copy of the XBondAcceptorFeatureGenerator instance gen. More...
 
None __init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm)
 Perceives the halogen bond acceptor features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More...
 
XBondAcceptorFeatureGenerator assign (XBondAcceptorFeatureGenerator gen)
 Replaces the current state of self with a copy of the state of the XBondAcceptorFeatureGenerator instance gen. More...
 
- Public Member Functions inherited from CDPL.Pharm.PatternBasedFeatureGenerator
None __init__ (PatternBasedFeatureGenerator gen)
 Constructs a copy of the PatternBasedFeatureGenerator instance gen. More...
 
None addIncludePattern (Chem.MolecularGraph pattern, int type, float tol, int geom, float length=1.0)
 Appends a new feature include pattern to the current set of patterns. More...
 
None addExcludePattern (Chem.MolecularGraph pattern)
 Appends a new feature include pattern to the current set of patterns. More...
 
None clearIncludePatterns ()
 Clears the current set of include patterns.
 
None clearExcludePatterns ()
 Clears the current set of exclude patterns.
 
PatternBasedFeatureGenerator assign (PatternBasedFeatureGenerator gen)
 Replaces the current set include/exclude patterns by the patterns in the PatternBasedFeatureGenerator instance gen. More...
 
None generate (Chem.MolecularGraph molgraph, Pharmacophore pharm)
 Perceives pharmacophore features according to the specified include/exclude patterns and adds them to the pharmacophore pharm. More...
 
None __call__ (Chem.MolecularGraph molgraph, Pharmacophore pharm)
 
- Public Member Functions inherited from CDPL.Pharm.FeatureGenerator
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...
 
FeatureGenerator clone ()
 

Additional Inherited Members

- Properties inherited from CDPL.Pharm.FeatureGenerator
 objectID = property(getObjectID)
 
 atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)
 

Detailed Description

XBondAcceptorFeatureGenerator.

Constructor & Destructor Documentation

◆ __init__() [1/2]

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

Initializes a copy of the XBondAcceptorFeatureGenerator instance gen.

Parameters
genThe XBondAcceptorFeatureGenerator instance to copy.

◆ __init__() [2/2]

None CDPL.Pharm.XBondAcceptorFeatureGenerator.__init__ ( Chem.MolecularGraph  molgraph,
Pharmacophore  pharm 
)

Perceives the halogen bond acceptor 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.

Member Function Documentation

◆ assign()

XBondAcceptorFeatureGenerator CDPL.Pharm.XBondAcceptorFeatureGenerator.assign ( XBondAcceptorFeatureGenerator  gen)

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

Parameters
genThe XBondAcceptorFeatureGenerator instance to copy.
Returns
self