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

# rdkit.ML.Cluster.Murtagh module

Interface to the C++ Murtagh hierarchic clustering code

`rdkit.ML.Cluster.Murtagh.` `ClusterData`(data, nPts, method, isDistData=0)

  clusters the data points passed in and returns the cluster tree

  Arguments

  > - data: a list of lists (or array, or whatever) with the input data (see discussion of _isDistData_ argument for the exception)

  > - nPts: the number of points to be used

  > - method: determines which clustering algorithm should be used.

  >     The defined constants for these are: ‘WARDS, SLINK, CLINK, UPGMA’

  > - isDistData: set this toggle when the data passed in is a

  >     distance matrix. The distance matrix should be stored symmetrically so that _LookupDist (above) can retrieve the results:

  >     > for i<j: d_ij = dists[j*(j-1)/2 + i]

  Returns

  > - a single entry list with the cluster tree