Chemical Identifier Resolver (CIR) available again

Dear all,

since the Chemical Identifier Resolver node I originally developed is no more available in the latest version of KNIME we developed a new node and made it available on our webiste.
It is free downloadable here: https://www.alvascience.com/knime-cir/

We are working in order to make it available again in the KNIME repository.

Let me know if you have any question or issue.
Enjoy it!

Andrea

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Chemical Identifier Resolver for KNIME (CIR) is now available in the Stable Community Contributions (KNIME 3.7)!

Hi Andrea,

I just installed the CIR node on my KNIME 4.1.

I wanted to get the smiles codes and MW based on cas numbers.
Unfortunately I got an error message for the MW when I executed the node: “error during interpretation of 13952-84-6 as https://cactus.nci.nih.gov/chemical/structure/13952-84-6/mw#: cactus.nci.nih.gov” even though I got the correct answer by using in my internet browser the link https://cactus.nci.nih.gov/chemical/structure/13952-84-6/mw.

Do you have any idea why I have this issue with the CIR node?

I also tried to configure this node so that I get the smiles as output (cas number still as chemical structure identifier) but I directly got the following error message “Configure failed (IllegalArgumentException): Duplicate column name “smiles” at positions 6 and 7.”

Did you already face such an issue?

Thank you for your help.

Claude.

Hi Claude,

That CAS (13952-84-6) works for me using KNIME 4.1 and CIR.

Are you experiencing the problem only with that specific CAS?
If not, it could be a connection problem. Are you behind an HTTP proxy or something like that?

Let me know.
Thanks!

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Hi Andrea,

Thank you for the proxy hint. I included my proxy in my Knime preferences
and fortunately CIR is now perfectly working.

Thanks,

Claude.

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