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 an interface for fragment overlay optimization against another fragment.

The OEFragOverlay class defines the following public methods:

• GetRefFrag

• SetupRef

• Transform

The following methods are publicly inherited from OEBroodOverlayBase:

• Overlay

Constructors

OEFragOverlay(genOpts: OEBroodGeneralOptions = OEBroodGeneralOptions(),
              scoreOpts: OEBroodScoreOptions = OEBroodScoreOptions()) -> OEFragOverlay

Default constructor.

GetRefFrag

GetRefFrag(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Gets the reference fragment currently set to perform overlay. Method returns true if successful, false otherwise.

SetupRef

SetupRef(queryFrag: Union[OEGraphMol,OEMol,OEQMol]) -> int

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.

Transform

Transform(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Transforms the specified molecule to the optimized overlay position determined by a prior call to Overlay.