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ComponentComponent

Molecular Sketcher

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This component is intended to replace the MarvinSketch node, which is no longer openly available from the December 2020 release on. It is based on the Molecule Widget node, which uses the Ketcher web-based chemical structure editor. https://lifescience.opensource.epam.com/ketcher/ Two different output formats can be specified in the configuration window. Input SMILES are optional and can be given either in the configuration window or as flow variable. In case you provide the input SMILES as flow variable, please set it in the flow variables tab of the configuration window. In case you draw a reaction in the sketcher, the output will only be one column (SDF, RXN or MOL).

Component details

Output ports
  1. Type: Table
    Port 1
    Molecule data in the format configured by the user

Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.0 Note: Not all extensions may be displayed.
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

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    KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.1.0

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Legal

By using or downloading the component, you agree to our terms and conditions.

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