rdkit.ML.InfoTheory.BitClusterer.BitClusterer

Package rdkit :: Package ML :: Package InfoTheory :: Module BitClusterer :: Class BitClusterer |
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[frames] | no frames]

# Class BitClusterer

source code

    object --+
             |
            BitClusterer

    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

Instance Methods | [hide private]
__init__(self, idList, nCluster, type=rdkit.SimDivFilters.rdSimDivPickers.ClusterMethod.WARD) x.__init__(...) initializes x; see x.__class__.__doc__ for signature | source code
ClusterBits(self, corrMat) | source code
SetClusters(self, clusters) | source code
GetClusters(self) | source code
MapToClusterScores(self, fp) Map the fingerprint to a real valued vector of score based on the bit clusters | source code
MapToClusterFP(self, fp) Map the fingerprint to a smaller sized (= number of clusters) fingerprint | source code
Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__new__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### __init__(self, idList, nCluster, type=rdkit.SimDivFilters.rdSimDivPickers.ClusterMethod.WARD) (Constructor) | source code
    x.__init__(...) initializes x; see x.__class__.__doc__ for signature
Overrides: object.__init__ (inherited documentation)

### MapToClusterScores(self, fp) | source code
    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

### MapToClusterFP(self, fp) | source code
    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