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 an interface for fragment overlay optimization against a Brood query.

The OEBroodOverlay class defines the following public methods:

Overlay
SetupRef
Transform

Constructors

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

Default constructor.

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 specified fragments. The first two overloads optimize against all fragments in the provided OEBroodDBPacket, and return a vector of OEBroodScore values. The third overload performs optimization against the specified fragment and populates the specified OEBroodScore with optimization results. Both the second and third overloads return an optimization status from 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.

Transform

bool Transform(OEChem::OEMolBase& mol) const

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