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 : public OEEon::OEEonOverlapScore

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.

operator=

OEEonPBResults& operator=(const OEEonPBResults&)

Assignment operator.

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.