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Chemistry Hierarchical Clustering Bit Vector Distances Molecule Descriptors Interactive Selection
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This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical structures were extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​

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Created with KNIME Analytics Platform version 4.5.2
  • KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.5.1, 4.5.2

    knime
  • KNIME Distance Matrix Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
  • KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.2

    knime
  • KNIME JavaScript Views (Labs) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
  • KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
  • RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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