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I'm updating a database and trying to move from CAS Registry names to InChIKeys. I have about ~800 compounds to track. Is there a way to do this mappings programatically? I'm looking for a web service or API that already has this implemented, does something like it exist?

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Chemical Identifier Resolver can convert several identifiers and has an API so you can convert with a script.

A Python example for CAS to InChIKey:

from urllib.request import urlopen

def CIRconvert(cas):
    try:
        url = 'http://cactus.nci.nih.gov/chemical/structure/' + cas + '/stdinchikey'
        ans = urlopen(url).read().decode('utf8')
        return ans
    except:
        return cas

casno = ['50-78-2', '69-72-7', '95-1E-6', '108-24-7', '31710-30-2']

for casid in casno:
    print(CIRconvert(casid))

Output:

InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N
95-1E-6
InChIKey=WFDIJRYMOXRFFG-UHFFFAOYSA-N
InChIKey=CIPFDHFTBYJKQB-UHFFFAOYSA-N
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  • $\begingroup$ note that your code is syntactically wrong $\endgroup$ – mykhal Jun 8 at 13:23
  • $\begingroup$ @mykhal Just tested - code and service works. $\endgroup$ – rapelpy Jun 8 at 15:55
  • $\begingroup$ It really works, sorry for the inconvenience. But I have edited the "buggy code". $\endgroup$ – mykhal Jun 8 at 16:01
  • $\begingroup$ @mykhal For future reference: code prettify $\endgroup$ – Martin - マーチン♦ Jun 8 at 16:37
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Chemical Identifier Resolver has a python API also: https://cirpy.readthedocs.io/en/latest/index.html

import cirpy
print(cirpy.resolve('107-13-1', 'stdinchikey'))

Output

InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
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