Workflow to add Hydrogene on SMILES

Groups Cheminformatics
1

Hello !

Would anyone know which workflow to use to add hydrogens on SMILES written in a .xlsx file ??

Thank you !!

2

Hello David,

You can use the Excel Reader to read in the SMILES and then you have several options to add hydrogens. One option is the hydrogen adder from the indigo cheminformatics toolkit. I recommend to search for hydrogen on the KNIME hub (https://hub.knime.com/) for more options and details.

Best,
Jeany

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