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(const OEBroodGeneralOptions& genOpts = OEBroodGeneralOptions(),
              const OEBroodScoreOptions& scoreOpts = OEBroodScoreOptions())

Default constructor.

GetRefFrag

bool GetRefFrag(OEChem::OEMolBase& mol) const

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

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.

Transform

bool Transform(OEChem::OEMolBase& mol) const

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