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Question: Are there #chemical supplier application programming interfaces (APIs) to check if the supplier has a chemical (e.g. as a SMILES string) for sale? If there was one API that queried multiple suppliers, that would be even better. #chemistry #chemInformatics
@jemonat I am not aware of one API for multiple vendors - if you find one, tell me! - but many vendors provide API access to run searches in their databases - e.g Molport, Enamine, Mcule (to list ones I’ve looked at myself).
@jemonat most also provide downloads of their databases if you want to run your own search locally.
@kurtthorn Thanks! Mcule API https://doc.mcule.com/doku.php?id=api seems to be the most open (no registration required) but it wasn't clear if returning a result URL (product page) meant the chemical was commercially available. e.g. their example https://mcule.com/api/v1/search/lookup/?query=COC(C1SC(C=CC2SC(C3=NC=CC=C3)=NC=2)=NC=1)=O returns https://mcule.com/MCULE-9380369173/ but it has no supplier info; https://mcule.com/MCULE-4643148765/ does list amount-price data.
@kurtthorn If Mcule API returns a result page for a query (e.g. a SMILES string), does that mean the chemical is available for purchase?
@jemonat it’s possible you’ll need to get a quote to definitively determine if it’s commercially available. The definition of commercially available is somewhat fuzzy as many of these vendors aggregate compounds from multiple suppliers, some of which are synthesized on demand. Some return more info in the query result - I believe Molport provides pricing and quantity available in the query result.
@jemonat (full disclosure, I’ve only used the Mcule web interface, not the api).
Zinc20 and Zinc22 may also be useful to you, but sometimes molecules that Zinc20 has a supplier for turn out to be out of stock; I believe that’s because their database isn’t updated frequently.
@jemonat I just looked at the Mcule documentation, and it seems that if you get an account you can access an endpoint with availability data.