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Template based enumeration

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Jun 26, 2019 1:33 AM
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This workflow shows template-based enumeration (attaching side chains to a core). This flow also uses the constrained coordinate generation to make sure that when coordinates are generated the core is always oriented the same way. The dataset used in this example workflow was taken from ZINC (http://zinc.docking.org/). Requirements: - RDKit Community Nodes
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Used extensions & nodes

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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