OEBroodOverlayBase¶

Attention

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

class OEBroodOverlayBase

This is a base class for fragment overlay optimization.

The OEBroodOverlayBase class defines the following public methods:

Overlay
Transform

Overlay¶

unsigned Overlay(OEChem::OEMCMolBase &fragment, OEBroodScore& score)

Performs overlay optimization of the fragment specified. Method populates the specified OEBroodScore with optimization results. The returns value if the status of optimization corresponding to OEBroodStatusCode.

Transform¶

bool Transform(OEChem::OEMCMolBase &fragment)

Transforms the fragment to optimized overlay position.