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CCDC CSD Similarity Search

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Jul 8, 2020 11:17 AM
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This example workflow illustrates the use of the CSD Similarity Search component. Queries may come from various sources and can be in MOL or MOL2 format. The similarity of the hit to the query is returned. This is calculated using the Tanimoto coefficient on 2D, path-based fingerprints.
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Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.3
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    ChemAxon/Infocom Marvin Extensions FeatureTrusted extension

    Infocom Corporation

    Version 4.0.0

    infocom
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
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    KNIME CoreTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.3

    knime
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    KNIME Excel SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

    knime
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    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

    knime
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    KNIME Python Integration

    KNIME AG, Zurich, Switzerland

    Version 4.1.3

    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.3

    knime
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    KNIME SVG SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    knime
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    RDKit KNIME integrationTrusted extension

    NIBR

    Version 4.0.1

    manuelschwarze

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