OEEonPBResults

Attention

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

class OEEonPBResults

This class stores results of electrostatics PB potential overlap computation between a reference and a fit molecule.

The OEEonPBResults class defines the following public methods:

• GetTanimoto

• GetOverlap

• GetRefSelfOverlap

• GetFitSelfOverlap

Constructors

OEEonPBResults()
OEEonPBResults(const OEEon::OEEonPBResults&)

Default and copy constructors.

Destructor

~OEEonPBResults()

GetTanimoto

float GetTanimoto() const

This method returns the electrostatics potential similarity Tanimoto.

GetOverlap

float GetOverlap() const

This method returns electrostatics potential overlap.

GetRefSelfOverlap

float GetRefSelfOverlap() const

This method returns electrostatics potential reference molecule self overlap.

GetFitSelfOverlap

float GetFitSelfOverlap() const

This method returns electrostatics potential fit molecule self overlap.