OEShapeFitResults

Attention

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

class OEShapeFitResults

See also

• OEFlexiOverlapResults class

• OEOverlapResults class

The OEShapeFitResults class defines the following public method:

• GetPose

• GetScore

Constructor

OEShapeFitResults();
OEShapeFitResults(const OEShapeFitResults&)

Default and copy constructors.

operator=

OEShapeFitResults &operator=(const OEShapeFitResults&)

GetPose

const OEChem::OEMolBase& GetPose() const;

Returns the flexibly optimized pose.

GetScore

double GetScore() const

Returns the estimated probability of accuracy of the generated pose to the bound ligand.