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(argOptions: OEOverlayOptions = OEOverlayOptions()) -> OEMultiRefOverlay
OEMultiRefOverlay(argOverlay: OEMultiRefOverlay) -> OEMultiRefOverlay

Default and copy constructors.

BestOverlay

BestOverlay(argScore: OEBestOverlayScore, argFitMol: OEMol,
            argPred: OEBestOverlayScoreSorterPred = OEHighestTanimotoCombo()) -> bool

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

GetOverlayOptions() -> OEOverlayOptions

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

Overlay

Overlay(argFitMol: OEMol) -> Iterable[OEBestOverlayResults]

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

SetupRef

SetupRef(argRefMol: OEMol) -> bool

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