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Questions about "from SMILE (or inChiKeys) to PubChem IDs".

Member for

2 years 6 months Warren_Chen

Hello everyone,

I had a long list of compounds' SMILE, InChiKeys and SpiderChem IDs, and I try to fetch these compounds' PubChem ID. CIR node failed and I find "PubChem ID exchanger" works perfectly (https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi). However, when I try to incorporate this transformation into the workflow by using the Generic Web Service Client node, the query fails. I think the problem is the "InputListKey" field that I may have to add some string to the SMILE or InChiKeys columns. Does anyone know how to correct this? or other methods to convert SMILE/InChiKeys in Knime?

 

Thanks a lot!!!!

 

Warren

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