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
OEShapeFitResults(rhs: OEShapeFitResults) -> OEShapeFitResults

Default and copy constructors.

GetPose

GetPose() -> OEGraphMol

Returns the flexibly optimized pose.

GetScore

GetScore() -> float

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