OEMultiRefOverlay

class OEMultiRefOverlay

Note

With the default settings, the OEMultiRefOverlay optimizes both shape and color.

The OEMultiRefOverlay provides an extension to OEOverlay to enable setting up a multi-conformer molecule as the reference system for overlay optimization between a reference and a fit molecule conformers.

The OEMultiRefOverlay class defines the following public methods:

Constructors

OEMultiRefOverlay()
OEMultiRefOverlay(const OEOverlayOptions&)
OEMultiRefOverlay(const OEMultiRefOverlay&)

Default and copy constructors.

operator=

OEMultiRefOverlay &operator=(const OEMultiRefOverlay &)

BestOverlay

bool BestOverlay(OEBestOverlayScore& score, const OEChem::OEMCMolBase& fitmol,
const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& pred)

Method optimizes the overlay between the reference object and the fit molecule conformers, and returns the best result. The reference object must be set using the SetupRef method.

GetOverlayOptions

const OEOverlayOptions& GetOverlayOptions() const

Returns a reference to the OEOverlayOptions instance as currently set. This defines options to calculate Overlay.

Overlay

OESystem::OEIterBase<OEBestOverlayResults> *Overlay(const OEChem::OEMCMolBase&)

Method optimizes the Overlay between the reference molecule and the fit molecule conformers. The reference molecule must be set using the SetupRef method.

SetupRef

bool SetupRef(const OEChem::OEMCMolBase&)

Method defines the interface for setting up the reference system for the OEMultiRefOverlay instance with a multi-conformer molecule.