Identify IUPAC Names from structures

Hi All,

Is there an open-source node available in KNIME to identify the generic core structures and identify IUPAC Name? If not, is there a workaround for this requirement?


As far as I’m aware, an open-source algorithm form structure to name conversion does not currently exist. You may be able to find a REST API that you can use, but nothing comes to mind off the top of my head.

This node should call the CIR REST API. Note that this will call an external service.

You will need to create the ‘generic core structure’ to submit to this service for conversion. Can you explain a bit more about what you mean by this?

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Thanks @elsamuel for the response. Are you aware of any API that could potentially help us here?

With Regards,

Thanks @swebb for the response. We are looking to identify the derivative from the provided compound and then identify the IUPAC name of it.

On a separate note, does CIR node that you’ve shared compatible with KNIME v4.0.2? If not, are there any alternatives to this?

I belive so, its a community extension so you will need to look it up on the community update site or follow the install instructions on the page I linked.

If not you can call the CIR API with the Rest nodes and making the call yourself.

This is the site:

I’m not 100% clear on what you mean by derivative from the compound. I’m interpreting it to mean something along the lines of an underlining ‘core’ substructure. If so you could maybe look at generating this with something like

Then running the output through a conversion to a format that CIR understands such as smiles.

Hopefully some helpful pointers even though I’m not sure on what it is you’re trying to do.