rdkit.Chem.Fingerprints.ClusterMols module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Fingerprints.ClusterMols module

utility functionality for clustering molecules using fingerprints
  includes a command line app for clustering
Sample Usage:
  python ClusterMols.py -d data.gdb -t daylight_sig –idName=”CAS_TF” -o clust1.pkl –actTable=”dop_test” –actName=”moa_quant”

`rdkit.Chem.Fingerprints.ClusterMols.` `ClusterFromDetails`(details)

  Returns the cluster tree

`rdkit.Chem.Fingerprints.ClusterMols.` `ClusterPoints`(data, metric, algorithmId, haveLabels=False, haveActs=True, returnDistances=False)

`rdkit.Chem.Fingerprints.ClusterMols.` `GetDistanceMatrix`(data, metric, isSimilarity=1)

  data should be a list of tuples with fingerprints in position 1 (the rest of the elements of the tuple are not important)

  > Returns the symmetric distance matrix (see ML.Cluster.Resemblance for layout documentation)