CDPL.GRAIL.BindingAffinityCalculator Class Reference

Predicts the binding affinity of a ligand pose from its GRAIL descriptor vector. More...

Inheritance diagram for CDPL.GRAIL.BindingAffinityCalculator:

Classes
class	AffinityMeasure
	Specifies the affinity measure the prediction targets. More...

Public Member Functions
None	__init__ ()
	Constructs the BindingAffinityCalculator instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	__call__ (Math.DVector grail_descr, AffinityMeasure measure)
	Predicts the binding affinity from the given GRAIL descriptor. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Predicts the binding affinity of a ligand pose from its GRAIL descriptor vector.

The prediction is performed using a pre-trained regression model that takes a GRAIL descriptor as input and returns a binding affinity estimate. The targeted affinity measure ( \( pK_d \), \( pK_i \), or a combined \( pK_d/pK_i \) model) is selected at call time via the AffinityMeasure argument.

Member Function Documentation

getObjectID()

int CDPL.GRAIL.BindingAffinityCalculator.getObjectID

(

)

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

Different Python BindingAffinityCalculator 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 BindingAffinityCalculator 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.

__call__()

float CDPL.GRAIL.BindingAffinityCalculator.__call__	(	Math.DVector	grail_descr,
		AffinityMeasure	measure
	)

Predicts the binding affinity from the given GRAIL descriptor.

Parameters

grail_descr	The GRAIL descriptor vector of the ligand pose.
measure	The targeted affinity measure.

Returns

The predicted binding affinity.