OEEonOverlapScore

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEEonOverlapScore : public OEShape::OEOverlapResults

This class stores shape and electrostatics overlap results.

The OEEonOverlapScore class defines the following public methods:

• GetTanimoto

• GetETTanimoto

• GetTanimotoCombo

• GetETOverlap

• GetRefSelfET

• GetFitSelfET

The following methods are publicly inherited from OEOverlapResults.

Constructors

Default, constructor from parent class object, and copy constructors.

OEEonOverlapScore()

OEEonOverlapScore(const OEShape::OEOverlapResults &)

OEEonOverlapScore(const OEEonOverlapScore &)

Destructor

~OEEonOverlapScore()

operator=

OEEonOverlapScore& operator=(const OEEonOverlapScore&)

Assignment operator.

GetTanimoto

float GetTanimoto() const

This method returns the shape Tanimoto.

GetETTanimoto

float GetETTanimoto() const

This method returns the electrostatic Tanimoto.

GetTanimotoCombo

float GetTanimotoCombo() const

This method returns shape and electrostatics Tanimoto Combo.

GetETOverlap

float GetETOverlap() const

This method returns the electrostatic overlap.

GetRefSelfET

float GetRefSelfET() const

This method returns the electrostatic reference self overlap.

GetFitSelfET

float GetFitSelfET() const

This method returns the electrostatic fit self overlap.