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.
Chemical Identifier Resolver for KNIME (CIR) is now available in the Stable Community Contributions (KNIME 3.7)!
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.
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.
Thank you for the proxy hint. I included my proxy in my Knime preferences
and fortunately CIR is now perfectly working.