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
OEBroodHitlist(query: OEBroodQuery,
               options: OEBroodHitlistOptions = OEBroodHitlistOptions()) -> OEBroodHitlist
OEBroodHitlist(mol: Union[OEGraphMol,OEMol,OEQMol],
               options: OEBroodHitlistOptions = OEBroodHitlistOptions()) -> OEBroodHitlist

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

AddHits

AddHits(arg2: OEBroodHitVector) -> bool

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

Build

Build(final: bool = True) -> bool

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

GetHits

GetHits() -> OEBroodHitVector

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