OEBroodHitlist

Attention

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

class OEBroodHitlist: public OEHitlistBase

This class manages curated, built OEBroodHit objects and provides final hit list filtering behavior for molecule-level results.

The OEBroodHitlist class defines the following public methods:

AddHits
Build
GetHits

Constructors

OEBroodHitlist()
OEBroodHitlist(const OEChem::OEMolBase& mol,
               const OEBroodHitlistOptions& options = OEBroodHitlistOptions())
OEBroodHitlist(const OEBroodQuery& query,
               const OEBroodHitlistOptions& options = OEBroodHitlistOptions())

This method constructs an OEBroodHitlist either with no arguments (default), with a query molecule and options, or with an OEBroodQuery and options.

AddHits

bool AddHits(const std::vector<OEBroodHit>&)

This method adds a batch of OEBroodHit objects to the hit list.

Build

bool Build(const bool final = true) override

This method builds the final hit list from all added hits, filtering duplicates and applying scored-based filtering if configured.

GetHits

const std::vector<OEBroodHit>& GetHits() const

This method returns a reference to the vector of final OEBroodHit objects after building and filtering.