schrodinger.analysis.cluster module¶
Provides a class for clustering a set of values - for example, 3D coordinates.
@copyright: Schrodinger, LLC. All rights reserved.
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class
schrodinger.analysis.cluster.
ClusterValues
(values, n_clusters=8, **kmeans_args)¶ Bases:
object
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getClusterMemberships
()¶ Returns a list corresponding to which cluster each value was assigned. The length of the list is equal to the number of the input values. Each value ranges from 0 to (number of output clusters-1).
Used by the unit test to verify that the clustering works correctly.
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getClusteredValues
()¶ Return a list of clustered values. Outer list represents clusters, each item (cluster) will consist of one or more input values.
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getClusterCenters
()¶ Return a numpy array of cluster centroids.
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