OEEonPBOverlay

Attention

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

class OEEonPBOverlay

This class calculates shape potential similarity overlay. It defines the following public methods:

• SetupRef

• BestOverlay

Constructors

Default constructor.

OEEonPBOverlay(const OEShape::OEOverlayOptions& opts = OEShape::OEOverlayOptions(), const OEEon::OEEonPBOptions& pbOpts = OEEon::OEEonPBOptions());

Destructor

~OEEonPBOverlay()

SetupRef

bool SetupRef(const OEChem::OEMol& query);

This method sets up the reference molecule.

BestOverlay

bool BestOverlay(OEEonOverlayScore& score, const OEChem::OEMCMolBase &mol, const unsigned numInitHits);

This method returns the best shape and potential similarity pose. The numInitHits parameter is the number of top shape and charge overlay hits that are rescored with shape and potential single point calculations.