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Reactions with RDKit

Life SciencesCheminformaticsComputational ChemistryRDKit
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Nov 13, 2020 1:13 PM
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This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrates the functionality of the One and Two Component Reaction nodes from the RDKit extension. The One Component reaction is using one reactant, the Two Component reaction is using two reactants. The reaction is given as RXN. This workflow version uses the MarvinSketch node to draw the reaction and is suitable for ChemAxon license holders.
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Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.0
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    ChemAxon/Infocom Marvin Extensions FeatureTrusted extension

    Infocom Corporation

    Version 4.0.0

    infocom
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.3

    knime profile image
    knime
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    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.3

    knime profile image
    knime
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    KNIME SVG SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.2

    knime profile image
    knime
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    RDKit KNIME integrationTrusted extension

    NIBR

    Version 4.0.1

    manuelschwarze

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