OEBroodCluster

Attention

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

class OEBroodCluster

This class represents a cluster of bioisosteric hits grouped by structural similarity. Each cluster has a head hit and optional member hits that are considered similar to that head under the clustering mode.

The OEBroodCluster class defines the following public methods:

Count
GetHead
GetInterest
GetMembers
GetRank
operator

Constructors

OEBroodCluster()
OEBroodCluster(const OEBroodCluster&)
OEBroodCluster& operator=(const OEBroodCluster&)

Default and copy constructors.

Count

unsigned Count() const

This method returns the total number of hits in the cluster (head + members).

GetHead

const OEBroodHit& GetHead() const

This method returns the cluster head hit, which serves as the representative hit for the cluster.

GetInterest

double GetInterest() const

This method returns the computed interest score used to prioritize this cluster during ranking. Larger values indicate clusters that are more favorable for follow-up inspection.

GetMembers

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

This method returns a reference to the vector of member hits in the cluster.

GetRank

unsigned GetRank() const

This method returns the rank assigned by Rank.

operator

This is a comparison operator for sorting clusters by interest score (higher interest ranks ahead of lower interest).