Molecule SMILES to ChEMBL ID

[Hydroxyle]

Dear Knime users,

I have a bunch of molecules from which I am trying to automatically extract information such as target and MoA through ChEMBL. The following workflow was very inspiring to me: Extract SMILES or other data from ChEMBL – KNIME Community Hub

Problem is that your input needs to contain a ChEMBL ID for each molecule, and I only have the SMILES.
Does anyone have a solution or faced this issue in the past?

Cheers,
Gurvan

[Alice_Krebs]

Hi @Hydroxyle

Indeed not as trivial as I initially thought. Digging a bit though at the ChEMBL API I found an endpoint that will do the trick, and after convincing KNIME to deal with special characters that are parts of SMILES in GET request URLs, I think THIS should work.

Cheers,
Alice

[Hydroxyle]

Hi @Alice_Krebs,

Thanks a lot for your help!
I tried your solution for a bit but unfortunately I was not successful making it work, and I think it might comes from the API I am using. As far as I could see, only the following API works when working with SMILES: https://www.ebi.ac.uk/chembl/api/data/similarity/
The others needs different input information, from my understanding. If you managed to use a different API while using the SMILES, I would be very happy to know how !

Cheers!
Gurvan