CDPL.Pharm.PatternBasedFeatureGenerator Class Reference

PatternBasedFeatureGenerator. More...

Inheritance diagram for CDPL.Pharm.PatternBasedFeatureGenerator:

Classes
class	PatternAtomLabelFlag

Public Member Functions
None	__init__ ()
	Constructs the PatternBasedFeatureGenerator instance.
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

PatternBasedFeatureGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Pharm.PatternBasedFeatureGenerator.__init__

(

PatternBasedFeatureGenerator

gen

)

Constructs a copy of the PatternBasedFeatureGenerator instance gen.

Parameters

gen	The PatternBasedFeatureGenerator instance to copy.

Member Function Documentation

addIncludePattern()

None CDPL.Pharm.PatternBasedFeatureGenerator.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.

Parameters

pattern	The substructure search pattern of the feature.
type	The value of the type property of the feature.
tol	The value of the tolerance property of the feature.
geom	The value of the geometry property of the feature.
length	The value of the length property of vector features.

addExcludePattern()

None CDPL.Pharm.PatternBasedFeatureGenerator.addExcludePattern

(

Chem.MolecularGraph

pattern

)

Appends a new feature include pattern to the current set of patterns.

Parameters

pattern

The substructure search pattern of the feature.

assign()

PatternBasedFeatureGenerator CDPL.Pharm.PatternBasedFeatureGenerator.assign

(

PatternBasedFeatureGenerator

gen

)

Replaces the current set include/exclude patterns by the patterns in the PatternBasedFeatureGenerator instance gen.

Parameters

gen	The PatternBasedFeatureGenerator instance providing the new patterns to use.

Returns

self

generate()

None CDPL.Pharm.PatternBasedFeatureGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm
	)

Perceives pharmacophore features according to the specified include/exclude patterns 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.

Reimplemented from CDPL.Pharm.FeatureGenerator.

__call__()

None CDPL.Pharm.PatternBasedFeatureGenerator.__call__	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm
	)

Parameters

molgraph
pharm