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:

BestOverlay
GetOverlayOptions
Overlay
SetupRef

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.