CDPL.Pharm.PharmacophoreFitScore Class Reference

PharmacophoreFitScore. More...

Inheritance diagram for CDPL.Pharm.PharmacophoreFitScore:

Public Member Functions
None	__init__ (PharmacophoreFitScore score)
	Initializes a copy of the PharmacophoreFitScore instance score. More...
None	__init__ (float match_cnt_weight=1.0, float pos_match_weight=0.5, float geom_match_weight=0.4)
	Initializes the PharmacophoreFitScore instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
PharmacophoreFitScore	assign (PharmacophoreFitScore score)
	Replaces the current state of self with a copy of the state of the PharmacophoreFitScore instance score. More...
float	getFeatureMatchCountWeight ()
None	setFeatureMatchCountWeight (float weight)
float	getFeaturePositionMatchWeight ()
None	setFeaturePositionMatchWeight (float weight)
float	getFeatureGeometryMatchWeight ()
None	setFeatureGeometryMatchWeight (float weight)
float	__call__ (FeatureContainer ref_ftrs, FeatureContainer algnd_ftrs, Math.Matrix4D xform)
float	__call__ (FeatureContainer ref_ftrs, SpatialFeatureMapping mapping)

Static Public Attributes
float	DEF_FTR_MATCH_COUNT_WEIGHT = 1.0
float	DEF_FTR_POS_MATCH_WEIGHT = 0.5
float	DEF_FTR_GEOM_MATCH_WEIGHT = 0.4

Properties
	objectID = property(getObjectID)
	featureMatchCountWeight = property(getFeatureMatchCountWeight, setFeatureMatchCountWeight)
	featurePositionMatchWeight = property(getFeaturePositionMatchWeight, setFeaturePositionMatchWeight)
	featureGeometryMatchWeight = property(getFeatureGeometryMatchWeight, setFeatureGeometryMatchWeight)

Detailed Description

PharmacophoreFitScore.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.PharmacophoreFitScore.__init__

(

PharmacophoreFitScore

score

)

Initializes a copy of the PharmacophoreFitScore instance score.

Parameters

score

The PharmacophoreFitScore instance to copy.

__init__() [2/2]

None CDPL.Pharm.PharmacophoreFitScore.__init__	(	float	match_cnt_weight = 1.0,
		float	pos_match_weight = 0.5,
		float	geom_match_weight = 0.4
	)

Initializes the PharmacophoreFitScore instance.

Parameters

match_cnt_weight
pos_match_weight
geom_match_weight

Reimplemented in CDPL.Pharm.PharmacophoreFitScreeningScore.

Member Function Documentation

getObjectID()

int CDPL.Pharm.PharmacophoreFitScore.getObjectID

(

)

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

Different Python PharmacophoreFitScore 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 PharmacophoreFitScore 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()

PharmacophoreFitScore CDPL.Pharm.PharmacophoreFitScore.assign

(

PharmacophoreFitScore

score

)

Replaces the current state of self with a copy of the state of the PharmacophoreFitScore instance score.

Parameters

score

The PharmacophoreFitScore instance to copy.

Returns

self

getFeatureMatchCountWeight()

float CDPL.Pharm.PharmacophoreFitScore.getFeatureMatchCountWeight

(

)

Returns

setFeatureMatchCountWeight()

None CDPL.Pharm.PharmacophoreFitScore.setFeatureMatchCountWeight

(

float

weight

)

Parameters

weight

getFeaturePositionMatchWeight()

float CDPL.Pharm.PharmacophoreFitScore.getFeaturePositionMatchWeight

(

)

Returns

setFeaturePositionMatchWeight()

None CDPL.Pharm.PharmacophoreFitScore.setFeaturePositionMatchWeight

(

float

weight

)

Parameters

weight

getFeatureGeometryMatchWeight()

float CDPL.Pharm.PharmacophoreFitScore.getFeatureGeometryMatchWeight

(

)

Returns

setFeatureGeometryMatchWeight()

None CDPL.Pharm.PharmacophoreFitScore.setFeatureGeometryMatchWeight

(

float

weight

)

Parameters

weight

__call__() [1/2]

float CDPL.Pharm.PharmacophoreFitScore.__call__	(	FeatureContainer	ref_ftrs,
		FeatureContainer	algnd_ftrs,
		Math.Matrix4D	xform
	)

Parameters

ref_ftrs
algnd_ftrs
xform

Returns

__call__() [2/2]

float CDPL.Pharm.PharmacophoreFitScore.__call__	(	FeatureContainer	ref_ftrs,
		SpatialFeatureMapping	mapping
	)

Parameters

ref_ftrs
mapping

Returns