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Sketching a Molecule

CheminformaticsMoleculeSketcherLife Sciences
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Versionv1Latest, created on 
Nov 22, 2024 2:21 PM
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Sketching a Molecule

This workflow demonstrates the use of the molecular sketcher component, which can be used to draw chemical structures. The component is based on the Molecule Widget node (4.3 and later).

Here, an input molecule (SMILES) is given as flow variable and then modified in the sketcher. Tis can be done in the component's view (open by hovering and clicking the magnifying glass or with F10).

The output format can be changed in the options of the component (double-click the component, or F6).

External resources

  • Ketcher chemical structure editor
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Used extensions & nodes

Created with KNIME Analytics Platform version 5.3.3
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.3.0

    knime profile image
    knime
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.0, 5.3.3

    knime profile image
    knime
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    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.3.3

    knime profile image
    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.3.3

    knime profile image
    knime
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    RDKit Nodes FeatureTrusted extension

    Novartis

    Version 5.0.0

    manuelschwarze

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