Smiles to IUPAC names

Groups Cheminformatics
1

Hi,

I am looking for smiles to IUPAC names conversion with KNIME. Can you please guide me with the workflow and nodes in it.

2

This might be helpful for you: https://tech.knime.org/book/chemical-identifier-resolver-for-knime-trusted-extension

The CDK and RDKit nodes both contain libraries to do the conversion the other way.

A further option would be to look for a REST service that can manage your request.

3

To follow up on Jon's answer: I've been looking for a while, but I have yet to an open-source implementation of a structure->name algorithm.

 It is possible to use the commercial ChemAxon KNIME nodes to do a structure -> name conversion.