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Cluster by Fingerprint

CheminformaticsCanvas
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May 25, 2023 8:38 AM
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Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of clusters based on the Kelley penalty. Select diverse representatives per cluster. [Requires: Canvas]
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Created with KNIME Analytics Platform version 4.0.1
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    KNIME CoreTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.1

    knime
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    Schrödinger Extensions for KNIMETrusted extension

    Schrödinger

    Version 19.4.7

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    schroedinger

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