CDPL.Shape.GaussianShapeGenerator Class Reference

Inheritance diagram for CDPL.Shape.GaussianShapeGenerator:

Public Member Functions
None	__init__ ()
	Initializes the GaussianShapeGenerator instance.
None	__init__ (GaussianShapeGenerator gen)
	Initializes a copy of the GaussianShapeGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
GaussianShapeGenerator	assign (GaussianShapeGenerator gen)
	Replaces the current state of self with a copy of the state of the GaussianShapeGenerator instance gen. More...
None	setPharmacophoreGenerator (Pharm.PharmacophoreGenerator gen)
Pharm.PharmacophoreGenerator	getPharmacophoreGenerator ()
Pharm.DefaultPharmacophoreGenerator	getDefaultPharmacophoreGenerator ()
None	setAtomRadius (float radius)
float	getAtomRadius ()
None	setAtomHardness (float hardness)
float	getAtomHardness ()
None	setFeatureRadius (float radius)
float	getFeatureRadius ()
None	setFeatureHardness (float hardness)
float	getFeatureHardness ()
None	generatePharmacophoreShape (bool generate)
bool	generatePharmacophoreShape ()
None	generateMoleculeShape (bool generate)
bool	generateMoleculeShape ()
None	multiConformerMode (bool multi_conf)
bool	multiConformerMode ()
None	includeHydrogens (bool include)
bool	includeHydrogens ()
GaussianShapeSet	generate (Chem.MolecularGraph molgraph)
GaussianShapeSet	getShapes ()

Properties
	objectID = property(getObjectID)
	pharmacophoreGenerator = property(getPharmacophoreGenerator, setPharmacophoreGenerator)
	defPharmacophoreGenerator = property(getDefaultPharmacophoreGenerator)
	shapes = property(getShapes)
	genPharmacophoreShape = property(generatePharmacophoreShape, generatePharmacophoreShape)
	genMoleculeShape = property(generateMoleculeShape, generateMoleculeShape)
	multiConfMode = property(multiConformerMode, multiConformerMode)
	incHydrogens = property(includeHydrogens, includeHydrogens)
	atomRadius = property(getAtomRadius, setAtomRadius)
	atomHardness = property(getAtomHardness, setAtomHardness)
	featureRadius = property(getFeatureRadius, setFeatureRadius)
	featureHardness = property(getFeatureHardness, setFeatureHardness)

Constructor & Destructor Documentation

__init__()

None CDPL.Shape.GaussianShapeGenerator.__init__

(

GaussianShapeGenerator

gen

)

Initializes a copy of the GaussianShapeGenerator instance gen.

Parameters

gen	The GaussianShapeGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Shape.GaussianShapeGenerator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python GaussianShapeGenerator 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 GaussianShapeGenerator 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.

assign()

GaussianShapeGenerator CDPL.Shape.GaussianShapeGenerator.assign

(

GaussianShapeGenerator

gen

)

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

Parameters

gen	The GaussianShapeGenerator instance to copy.

Returns

self

setPharmacophoreGenerator()

None CDPL.Shape.GaussianShapeGenerator.setPharmacophoreGenerator

(

Pharm.PharmacophoreGenerator

gen

)

Parameters

gen

getPharmacophoreGenerator()

Pharm.PharmacophoreGenerator CDPL.Shape.GaussianShapeGenerator.getPharmacophoreGenerator

(

)

Returns

getDefaultPharmacophoreGenerator()

Pharm.DefaultPharmacophoreGenerator CDPL.Shape.GaussianShapeGenerator.getDefaultPharmacophoreGenerator

(

)

Returns

setAtomRadius()

None CDPL.Shape.GaussianShapeGenerator.setAtomRadius

(

float

radius

)

Parameters

radius

getAtomRadius()

float CDPL.Shape.GaussianShapeGenerator.getAtomRadius

(

)

Returns

setAtomHardness()

None CDPL.Shape.GaussianShapeGenerator.setAtomHardness

(

float

hardness

)

Parameters

hardness

getAtomHardness()

float CDPL.Shape.GaussianShapeGenerator.getAtomHardness

(

)

Returns

setFeatureRadius()

None CDPL.Shape.GaussianShapeGenerator.setFeatureRadius

(

float

radius

)

Parameters

radius

getFeatureRadius()

float CDPL.Shape.GaussianShapeGenerator.getFeatureRadius

(

)

Returns

setFeatureHardness()

None CDPL.Shape.GaussianShapeGenerator.setFeatureHardness

(

float

hardness

)

Parameters

hardness

getFeatureHardness()

float CDPL.Shape.GaussianShapeGenerator.getFeatureHardness

(

)

Returns

generatePharmacophoreShape() [1/2]

None CDPL.Shape.GaussianShapeGenerator.generatePharmacophoreShape

(

bool

generate

)

Parameters

generate

generatePharmacophoreShape() [2/2]

bool CDPL.Shape.GaussianShapeGenerator.generatePharmacophoreShape

(

)

Returns

generateMoleculeShape() [1/2]

None CDPL.Shape.GaussianShapeGenerator.generateMoleculeShape

(

bool

generate

)

Parameters

generate

generateMoleculeShape() [2/2]

bool CDPL.Shape.GaussianShapeGenerator.generateMoleculeShape

(

)

Returns

multiConformerMode() [1/2]

None CDPL.Shape.GaussianShapeGenerator.multiConformerMode

(

bool

multi_conf

)

Parameters

multi_conf

multiConformerMode() [2/2]

bool CDPL.Shape.GaussianShapeGenerator.multiConformerMode

(

)

Returns

includeHydrogens() [1/2]

None CDPL.Shape.GaussianShapeGenerator.includeHydrogens

(

bool

include

)

Parameters

include

includeHydrogens() [2/2]

bool CDPL.Shape.GaussianShapeGenerator.includeHydrogens

(

)

Returns

generate()

GaussianShapeSet CDPL.Shape.GaussianShapeGenerator.generate

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

Returns

getShapes()

GaussianShapeSet CDPL.Shape.GaussianShapeGenerator.getShapes

(

)

Returns