CDPL.Pharm.InteractionPharmacophoreGenerator Class Reference

InteractionPharmacophoreGenerator. More...

Inheritance diagram for CDPL.Pharm.InteractionPharmacophoreGenerator:

Public Member Functions
None	__init__ (Configuration core_ph4_gen_cfg=CDPL.Pharm.Configuration.DEFAULT_CONFIG, Configuration env_ph4_gen_cfg=CDPL.Pharm.Configuration.DEFAULT_CONFIG)
	Constructs the InteractionPharmacophoreGenerator instance.
None	__init__ (InteractionPharmacophoreGenerator gen)
	Initializes a copy of the InteractionPharmacophoreGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
InteractionPharmacophoreGenerator	assign (InteractionPharmacophoreGenerator gen)
	Replaces the current state of self with a copy of the state of the InteractionPharmacophoreGenerator instance gen. More...
None	setCoreEnvironmentRadius (float radius)
float	getCoreEnvironmentRadius ()
None	addExclusionVolumes (bool add)
bool	exclusionVolumesAdded ()
PharmacophoreGenerator	getCorePharmacophoreGenerator ()
PharmacophoreGenerator	getEnvironmentPharmacophoreGenerator ()
InteractionAnalyzer	getInteractionAnalyzer ()
Pharmacophore	getCorePharmacophore ()
Pharmacophore	getEnvironmentPharmacophore ()
FeatureMapping	getInteractionMapping ()
Chem.Fragment	getCoreEnvironment ()
None	generate (Chem.MolecularGraph core, Chem.MolecularGraph tgt, Pharmacophore ia_pharm, bool extract_core_env, bool append=False)

Properties
	objectID = property(getObjectID)
	coreEnvironmentRadius = property(getCoreEnvironmentRadius, setCoreEnvironmentRadius)
	addXVolumes = property(exclusionVolumesAdded, addExclusionVolumes)
	corePharmacophoreGenerator = property(getCorePharmacophoreGenerator)
	envPharmacophoreGenerator = property(getEnvironmentPharmacophoreGenerator)
	interactionAnalyzer = property(getInteractionAnalyzer)
	corePharmacophore = property(getCorePharmacophore)
	envPharmacophore = property(getEnvironmentPharmacophore)
	interactionMapping = property(getInteractionMapping)
	coreEnvironment = property(getCoreEnvironment)

Detailed Description

InteractionPharmacophoreGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Pharm.InteractionPharmacophoreGenerator.__init__

(

InteractionPharmacophoreGenerator

gen

)

Initializes a copy of the InteractionPharmacophoreGenerator instance gen.

Parameters

gen	The InteractionPharmacophoreGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Pharm.InteractionPharmacophoreGenerator.getObjectID

(

)

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

Different Python InteractionPharmacophoreGenerator 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 InteractionPharmacophoreGenerator 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()

InteractionPharmacophoreGenerator CDPL.Pharm.InteractionPharmacophoreGenerator.assign

(

InteractionPharmacophoreGenerator

gen

)

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

Parameters

gen	The InteractionPharmacophoreGenerator instance to copy.

Returns

self

setCoreEnvironmentRadius()

None CDPL.Pharm.InteractionPharmacophoreGenerator.setCoreEnvironmentRadius

(

float

radius

)

Parameters

radius

getCoreEnvironmentRadius()

float CDPL.Pharm.InteractionPharmacophoreGenerator.getCoreEnvironmentRadius

(

)

Returns

addExclusionVolumes()

None CDPL.Pharm.InteractionPharmacophoreGenerator.addExclusionVolumes

(

bool

add

)

Parameters

add

exclusionVolumesAdded()

bool CDPL.Pharm.InteractionPharmacophoreGenerator.exclusionVolumesAdded

(

)

Returns

getCorePharmacophoreGenerator()

PharmacophoreGenerator CDPL.Pharm.InteractionPharmacophoreGenerator.getCorePharmacophoreGenerator

(

)

Returns

getEnvironmentPharmacophoreGenerator()

PharmacophoreGenerator CDPL.Pharm.InteractionPharmacophoreGenerator.getEnvironmentPharmacophoreGenerator

(

)

Returns

getInteractionAnalyzer()

InteractionAnalyzer CDPL.Pharm.InteractionPharmacophoreGenerator.getInteractionAnalyzer

(

)

Returns

getCorePharmacophore()

Pharmacophore CDPL.Pharm.InteractionPharmacophoreGenerator.getCorePharmacophore

(

)

Returns

getEnvironmentPharmacophore()

Pharmacophore CDPL.Pharm.InteractionPharmacophoreGenerator.getEnvironmentPharmacophore

(

)

Returns

getInteractionMapping()

FeatureMapping CDPL.Pharm.InteractionPharmacophoreGenerator.getInteractionMapping

(

)

Returns

getCoreEnvironment()

Chem.Fragment CDPL.Pharm.InteractionPharmacophoreGenerator.getCoreEnvironment

(

)

Returns

generate()

None CDPL.Pharm.InteractionPharmacophoreGenerator.generate	(	Chem.MolecularGraph	core,
		Chem.MolecularGraph	tgt,
		Pharmacophore	ia_pharm,
		bool	extract_core_env,
		bool	append = False
	)

Parameters

core
tgt
ia_pharm
extract_core_env
append