OEBroodClusterBuilder

Attention

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

class OEBroodClusterBuilder

This class builds and organizes bioisosteric hits into clusters based on structural similarity and optionally ranks them by calculated interest scores. See the cluster example.

The OEBroodClusterBuilder class defines the following public methods:

Add
GetClusters
Rank

Constructors

OEBroodClusterBuilder(const OEChem::OEMolBase& molQuery,
                      const bool fragment = false)
OEBroodClusterBuilder(const OEBroodQuery& query)

This method constructs an OEBroodClusterBuilder from either a query molecule or an OEBroodQuery. The fragment flag controls clustering mode: fragment-centric (true) or full-molecule-centric (false).

Add

bool Add(const std::vector<OEBroodHit>& vecHits)

This method adds one or more hits to the cluster builder. The builder groups similar hits into clusters as they are added.

GetClusters

const std::vector<OEBroodCluster>& GetClusters() const

This method returns a reference to the vector of clusters created by the builder.

Rank

bool Rank()

This method computes cluster priority scores and assigns final cluster ranks. Call this method before consuming ranked output from GetClusters.