I have a large collection of structures (>10,000) that I've gathered from literature searches and I would like to find out which of those can be obtained from vendors. I know that eMolecules and ChemSpider provide such information, but getting that information for 10,000 structures in daunting.

On eMolecules, I can load a list of SMILES, search the databases, and download the results. The download process is not very robust, though, and I have to reconstitute a lot of pieces of information.

ChemSpider provides additional information regarding vendors, and I've tried using the ChemSpiPy API, but I consistently get an error from the ChemSpider server. Obviously something has changed with respect to the server that the API doesn't account for.

Are there other suggestions for where/how I might gather such vendor details for a very large collection of structures?


1 Answer 1


You can try molport, they are an intermediate. Just ask them directly, it will be done in a jiffy. Or if you like you can do it in knime and use any API (like molport's API), which is much more fun, but for just a one-time thing a bit complicating.

  • $\begingroup$ This is really more of a comment than an answer. $\endgroup$
    – bon
    Jun 2, 2016 at 7:37

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service and acknowledge you have read our privacy policy.

Not the answer you're looking for? Browse other questions tagged or ask your own question.