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Convert a string to SMILES

Cheminformatics Data Conversion Molecule Life Sciences

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This workflow demonstrates the use of the Molecule Type Cast node to convert a string to the SMILES data format. In a second step, a RDKit node is used to canonicalize the SMILES.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.2.2
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.1

  • KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.2

  • RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

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