OEBroodOverlay¶

Attention

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

class OEBroodOverlay: public OEBroodOverlayBase

This class defines interface for fragment overlay optimization against a Brood Query.

The OEBroodOverlay class defines the following public methods:

Overlay
SetupRef

Constructors¶

OEBroodOverlay()
OEBroodOverlay(const OEBroodGeneralOptions&)
OEBroodOverlay(const OEBroodGeneralOptions&, const OEBroodScoreOptions&)

Constructors.

Overlay¶

std::vector<OEBroodScore> Overlay(const OEBroodDBPacket&)
unsigned Overlay(std::vector<OEBroodScore>&, const OEBroodDBPacket&)
unsigned Overlay(OEChem::OEMCMolBase &fragment, OEBroodScore& score)

Performs overlay optimization against the fragments specified. The first two overloads perform optimization against all the fragments in the contained OEBroodDBPacket, and returns a vector of OEBroodScore corresponding to optimization and scoring. The third overload performs optimization against the specified fragment and populates the specified OEBroodScore with optimization results. Both the second and third overloads return the status of optimization corresponding to OEBroodStatusCode.

SetupRef¶

unsigned SetupRef(const OEBroodQuery &query)

Sets up the overlay optimization with the desired OEBroodQuery. Method returns OEBroodStatusCode_Success if the initialization is successful, otherwise returns an error code from the OEBroodStatusCode namespace.