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Finding scaffolds and sidechains

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Jul 21, 2016 12:11 PM
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Demonstrates use of RDKit functionality to identify the likely scaffold for a set of compounds from a paper and then determine the sidechains from the molecules matching that scaffold. The results are presented using the RDKit's molecular highlighting functionality. The dataset used in this example workflow was taken from ChEMBL (https://www.ebi.ac.uk/chembl/). Requirements: - RDKit Community Nodes
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Created with KNIME Analytics Platform version 3.3.0
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    KNIME CoreTrusted extension

    KNIME GmbH, Konstanz, Germany

    Version 3.3.1

    knime profile image
    knime
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    RDKit KNIME integrationTrusted extension

    NIBR

    Version 3.2.2

    manuelschwarze

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