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Convert a string to SMILES

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.

This workflow demonstrates the use of the Molecule Type Cast node, which converts stringscontaining SMILES to the actual SMILES data format. In a second step, the SMILES get canonicalized for further use using a RDKit node. Canonicalizationmeans determining which of all possible SMILES will be used as the reference SMILES for amolecular graph and further use. Read a file containing stringsthat are acutally SMILES Converting the strings toSMILES Canonicalize the SMILESusing a RDKit communitynode Molecule Type Cast Simple File Reader RDKit Canon SMILES This workflow demonstrates the use of the Molecule Type Cast node, which converts stringscontaining SMILES to the actual SMILES data format. In a second step, the SMILES get canonicalized for further use using a RDKit node. Canonicalizationmeans determining which of all possible SMILES will be used as the reference SMILES for amolecular graph and further use. Read a file containing stringsthat are acutally SMILES Converting the strings toSMILES Canonicalize the SMILESusing a RDKit communitynode Molecule Type Cast Simple File Reader RDKit Canon SMILES

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: alice.krebs
Created at: 2020-10-01
On NodePit since: 2021-12-18
Last update: 2024-12-17
Created with KNIME version: v4.2.2
Tags: CheminformaticsData ConversionMoleculeLife Sciences

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