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Chemical-Curation / chemcurator_django

Backend services for chemical curation
https://api.chemreg.epa.gov
MIT License
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Structure Layout on Creation #34

Open cmgrulke opened 4 years ago

cmgrulke commented 4 years ago

As a researcher I want the application to automatically generate 2D coordinates for me if the structure I provide doesn't specify coordinates or has 3D coordinates So that stored structures when viewed will look like chemical graphs instead of blobs of text

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

Acceptance Criteria: When I post to the defined compounds endpoint, if the structure does not have coordinate information (e.g. any SMILES input or a molfile without defined coordinates), layout is automatically generated using the cheminformatics toolktis layout command

Test:

cmgrulke commented 4 years ago

Example mol with no coordinate information substance-101449018.zip

mwfrost commented 4 years ago

Note from pointing meeting: Cheminformatics functions should be separated into their own app or module, rather than being included in the views or models.