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akokai / commongroups-archived

(archived) Molecular structure-based classification of chemicals in known hazard groups
MIT License
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RDKit experiment #33

Closed akokai closed 7 years ago

akokai commented 7 years ago

Switching from PubChem API to local database + RDKit. Seems to be working. Will require some more work.

akokai commented 7 years ago

This pull request pre-empted by #34.

akokai commented 7 years ago

At this point, the approach taken here is no longer an experiment, meanwhile the code in the master branch is not really being used much. Merging work-in-progress to master.