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Template based enumeration

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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

Used extensions & nodes

Created with KNIME Analytics Platform version 3.3.0
  • KNIME Core Trusted extension

    KNIME GmbH, Konstanz, Germany

    Version 3.3.1

  • RDKit KNIME integration Trusted extension

    NIBR

    Version 3.2.2

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License (CC-BY-4.0)
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