CDPL.Pharm.NegIonizableFeatureGenerator Class Reference

NegIonizableFeatureGenerator. More...

Inheritance diagram for CDPL.Pharm.NegIonizableFeatureGenerator:

Public Member Functions
None	__init__ (bool chgd_groups_only)
	Constructs the NegIonizableFeatureGenerator instance. More...
None	__init__ (NegIonizableFeatureGenerator gen)
	Initializes a copy of the NegIonizableFeatureGenerator instance gen. More...
None	__init__ (Chem.MolecularGraph molgraph, Pharmacophore pharm, bool chgd_groups_only)
	Perceives the negative ionizable group features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More...
NegIonizableFeatureGenerator	assign (NegIonizableFeatureGenerator gen)
	Replaces the current state of self with a copy of the state of the NegIonizableFeatureGenerator instance gen. More...
Public Member Functions inherited from CDPL.Pharm.PatternBasedFeatureGenerator
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

NegIonizableFeatureGenerator.

Constructor & Destructor Documentation

__init__() [1/3]

None CDPL.Pharm.NegIonizableFeatureGenerator.__init__

(

bool

chgd_groups_only

)

Constructs the NegIonizableFeatureGenerator instance.

Parameters

chgd_groups_only

True if features shall be generated only for charged groups.

__init__() [2/3]

None CDPL.Pharm.NegIonizableFeatureGenerator.__init__

(

NegIonizableFeatureGenerator

gen

)

Initializes a copy of the NegIonizableFeatureGenerator instance gen.

Parameters

gen	The NegIonizableFeatureGenerator instance to copy.

__init__() [3/3]

None CDPL.Pharm.NegIonizableFeatureGenerator.__init__	(	Chem.MolecularGraph	molgraph,
		Pharmacophore	pharm,
		bool	chgd_groups_only
	)

Perceives the negative ionizable group 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.
chgd_groups_only	True if features shall be generated only for charged groups.

Member Function Documentation

assign()

NegIonizableFeatureGenerator CDPL.Pharm.NegIonizableFeatureGenerator.assign

(

NegIonizableFeatureGenerator

gen

)

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

Parameters

gen	The NegIonizableFeatureGenerator instance to copy.

Returns

self