OEEonOverlay

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
class OEEonOverlay : public OEShape::OEOverlay

This class calculates charge density overlay. It defines the following public methods that implement shape and charge overlays of molecules:

Overlay
SortedOverlay
BestOverlay

The following methods are publicly inherited from OEShape::OEOverlay.

Constructors
OEEonOverlay(opts: OEOverlayOptions = OEOverlayOptions()) -> OEEonOverlay
Constructor. This class is not copyable.
Destructor
~OEEonOverlay()
Overlay
Overlay(fitMol: OEMol) -> Iterable[OEEonOverlayResults]
This method returns all shape and charge density overlays for a fit molecules with respect to a reference molecule.
SortedOverlay
SortedOverlay(fitmol: OEMol, maxHits: int,
              pred: OEBestOverlayScoreSorterPred = OEHighestShapeChargeTanimotoCombo()) -> Iterable[OEEonOverlayScore]
This method returns all sorted using sorting dictated by the predicate in use. By default, it is the shape and charge density Tanimoto combo.
BestOverlay
BestOverlay(score: OEEonOverlayScore, fitmol: OEMol,
            pred: OEBestOverlayScoreSorterPred = OEHighestShapeChargeTanimotoCombo()) -> bool
This method returns the best overlay according to the respective predicate used. By default, it is the shape and charge density Tanimoto combo.