OEFragOverlay¶

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEFragOverlay: public OEBroodOverlayBase

This class defines interface for fragment overlay optimization against another fragment.

The OEFragOverlay class defines the following public methods:

GetRefFrag
SetupRef

The following methods are publicly inherited from OEBroodOverlayBase:

Constructors¶

OEFragOverlay()
OEFragOverlay(const OEBroodGeneralOptions&)
OEFragOverlay(const OEBroodGeneralOptions&, const OEBroodScoreOptions&)

Constructors.

GetRefFrag¶

bool GetRefFrag(OEChem::OEMolBase& fragment)

Gets the reference fragment currently set to perform overlay. Method returns False if a reference was not currently set.

SetupRef¶

unsigned SetupRef(const OEChem::OEMolBase& fragment)

Sets up the overlay optimization with the desired fragment molecule. Method returns OEBroodStatusCode::Success if the initialization is successful, otherwise returns an error code from the OEBroodStatusCode namespace.