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CCDC CSD Substructure Search

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Jul 8, 2020 11:17 AM
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This example workflow illustrates the use of the CSD Substructure Search component. Queries may come from various sources, but must be in MOL format. The query substructure is highlighted in the output diagram, and a list of the labels of the atoms matched is also returned.
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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 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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