Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
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
genThe 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
genThe 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