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:

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

Constructors

Constructors

OEEonOverlay();
OEEonOverlay(const OEShape::OEOverlayOptions&);

Destructor

~OEEonOverlay()

Overlay

OESystem::OEIterBase<OEEonOverlayResults>* Overlay(const OEChem::OEMCMolBase& fitMol);

This method returns all shape and charge density overlays for a fit molecules with respect to a reference molecule.

SortedOverlay

OESystem::OEIterBase<OEEonOverlayScore>* SortedOverlay(const OEChem::OEMCMolBase& fitmol, const unsigned maxHits,
    const OESystem::OEBinaryPredicate<OEShape::OEBestOverlayScore, OEShape::OEBestOverlayScore>& pred = OEHighestShapeChargeTanimotoCombo());

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

bool BestOverlay(OEEonOverlayScore& score, const OEChem::OEMCMolBase& fitmol,
    const OESystem::OEBinaryPredicate<OEShape::OEBestOverlayScore, OEShape::OEBestOverlayScore>& pred = OEHighestShapeChargeTanimotoCombo());

This method returns the best overlay according to the respective predicate used. By default, it is the shape and charge density Tanimoto combo.