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Chemical-Curation / chemcurator_django

Backend services for chemical curation
https://api.chemreg.epa.gov
MIT License
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InChIKey Calculation on Defined Compound Create #27

Closed cmgrulke closed 4 years ago

cmgrulke commented 4 years ago

As a researcher I want InChI Keys to be calculated by the application when a Defined Compound is created So that the InChIKey calculation will be standardized and not variable across researchers... Also, I am lazy and don't want to do it myself

Request Example POST https://api.chemreg.epa.gov/defined-compounds/

Acceptance Criteria: When I post a v3000 molfile to the API, I receive a response with a generated InChIKey (if successful). If the inchikey cannot be generated, the input is invalid (415 or 400?) (Message: "InChIKey not computable for provided structure").

Test:

cmgrulke commented 4 years ago

I recommend the use of the Indigo Cheminformatics Toolkit for performing these tasks: https://lifescience.opensource.epam.com/indigo/index.html