rdkit.ML.InfoTheory.BitClusterer module — The RDKit 2016.09.1 documentation

# rdkit.ML.InfoTheory.BitClusterer module

class `rdkit.ML.InfoTheory.BitClusterer.` `BitClusterer`(idList, nCluster, type=rdkit.SimDivFilters.rdSimDivPickers.ClusterMethod.WARD)

  Bases: `object`

  Class to cluster a set of bits based on their correllation

  The correlation matrix is first built using by reading the fingerprints from a database or a list of fingerprints

  `ClusterBits`(corrMat)
  `GetClusters`()
  `MapToClusterFP`(fp)

    Map the fingerprint to a smaller sized (= number of clusters) fingerprint

    Each cluster get a bit in the new fingerprint and is turned on if any of the bits in the cluster are turned on in the original fingerprint

  `MapToClusterScores`(fp)

    Map the fingerprint to a real valued vector of score based on the bit clusters

    The dimension of the vector is same as the number of clusters. Each value in the vector corresponds to the number of bits in the corresponding cluster that are turned on in the fingerprint

    ARGUMENTS:
      - fp : the fingerprint
  `SetClusters`(clusters)