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.
Workflow
Convert a string to SMILES
Used extensions & nodes
Created with KNIME Analytics Platform version 4.2.2
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KNIME AG, Zurich, Switzerland
Version 4.2.1
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KNIME AG, Zurich, Switzerland
Version 4.2.2
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NIBR
Version 4.0.1
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