rdkit.ML.Cluster.ClusterUtils module — The RDKit 2016.09.1 documentation

# rdkit.ML.Cluster.ClusterUtils module

utility functions for clustering

`rdkit.ML.Cluster.ClusterUtils.` `FindClusterCentroidFromDists`(cluster, dists)
  find the point in a cluster which has the smallest summed
    Euclidean distance to all others

  Arguments

  > - cluster: the cluster to work with
  > - dists: the distance matrix to use for the points

  Returns

  > - the index of the centroid point

`rdkit.ML.Cluster.ClusterUtils.` `GetNodeList`(cluster)

  returns an ordered list of all nodes below cluster

  the ordering is done using the lengths of the child nodes

  > Arguments

  > > - cluster: the cluster in question

  > Returns

  > > - a list of the leaves below this cluster

`rdkit.ML.Cluster.ClusterUtils.` `GetNodesDownToCentroids`(cluster, above=1)

  returns an ordered list of all nodes below cluster

`rdkit.ML.Cluster.ClusterUtils.` `SplitIntoNClusters`(cluster, n, breadthFirst=True)

  splits a cluster tree into a set of branches

  Arguments

  > - cluster: the root of the cluster tree
  > - n: the number of clusters to include in the split
  > - breadthFirst: toggles breadth first (vs depth first) cleavage of the cluster tree.

  Returns

  > - a list of sub clusters