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Someone previously asked this question, but the links in the answer no longer work/the answer was not clear to me.

I have a list of 172 chemical compounds that I would like to determine properties for. I have been able to determine SOME of the properties of the compounds (e.g. structure and molecular weight) using something like:

from chemspipy import ChemSpider
cs = ChemSpider('my API key')
cmpd=cs.get_compound(61140)
cmpd.molecular_weight

I've been in the documentation for chemspipy (https://chemspipy.readthedocs.io/en/latest/guide/compound.html#compound-properties) and I can't find any arguments that relate to the properties I'm interested in (e.g. boiling point, solubility in water). I do know chem spider HAS that information available on their website, but if anybody has an idea on how to return those properties in python, that would be great!

owengorkon
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  • As far as I know, this information isn't accessible through the chemspipy API. You might be able to query it through MAPI (https://docs.materialsproject.org/open-apis/the-materials-api/ ) if these compounds exist there. Can you link me to the previous question where this was possible with chemspipy so I can see how it was proposed there? – Monomaniac Nov 15 '20 at 10:58

1 Answers1

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You probably would have gotten a faster answer on the Chemistry Stack Exchange.

The problem is that the ChemSpider website only defines certain REST interfaces.

There's a "demo API" that allows access to the properties you mention, but:

A set of endpoints that showcase demo versions of potential new APIs. To be able to make requests to these endpoints you will need to create an apikey that is associated with the "DemoAPI (Trial)" API product. Using a token associated with the "Compounds (Trial)" will result in an Error. Additionally, all this demo endpoints only work for a few specific example cases

The site lists about 5 compounds.

In short, it's the website. Feel free to complain to the Royal Society of Chemistry to expand their web interface.

Geoff Hutchison
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