Databasification - Githubissues

akokai / commongroups-archived

(archived) Molecular structure-based classification of chemicals in known hazard groups

MIT License

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Closed akokai closed 7 years ago

akokai commented 7 years ago

~~This branch consolidates two sets of changes with a common underlying foundation...~~

Switching from PubChem web API to a local database + RDKit for structure-based searching.
~~Improvements on automating CASRN-CID mapping, using a database built out of third-party datasets.~~

Decided to move ID wrangling into a separate project!