OEFlexiOverlapResults

Attention

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

class OEFlexiOverlapResults : public OEShape::OEOverlapResults

This class extends the OEOverlapResults to represent the results of OEFlexiOverlapFunc calculation.

See also

• OEOverlapResults class

The following methods are publicly inherited from OEOverlapResults:

• GetColorScore

• GetColorTanimoto

• GetColorTversky

• GetFitColorTversky

• GetFitSelfColor

• GetFitSelfOverlap

• GetFitTversky

• GetFitTverskyCombo

• GetOverlap

• GetRefColorTversky

• GetRefSelfColor

• GetRefSelfOverlap

• GetRefTversky

• GetRefTverskyCombo

• GetTanimoto

• GetTanimotoCombo

• GetTversky

The OEFlexiOverlapResults class defines the following public method:

• GetInternalEnergy

Constructor

OEFlexiOverlapResults();
OEFlexiOverlapResults(const OEFlexiOverlapResults&)

Default and copy constructors.

operator=

OEFlexiOverlapResults &operator=(const OEFlexiOverlapResults&)

GetInternalEnergy

double GetInternalEnergy() const

Returns the computed internal energy of the conformer.