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.