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Generating chemical fingerprints

CheminformaticsFingerprintsLife Sciences
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Jan 19, 2021 10:34 AM
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This short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and the Vernalis extensions which are freely available. Both methods create hashed fingerprints. The resulting cardinality (how often 1 occurs in the bit string) can be used to calculate the fingerprint darkness. Increased bit string length results in reduced darkness.

External resources

  • RDKit Fingerprints
  • Morgan algorithm
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Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.0
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime profile image
    knime
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    RDKit KNIME integrationTrusted extension

    NIBR

    Version 4.0.1

    manuelschwarze
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    Vernalis KNIME NodesTrusted extension

    Vernalis Research Ltd, Cambridge, UK

    Version 1.28.1

    vernalis

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