Pipeline to screen for CMG additions from list of CIDs - Githubissues

akokai / commongroups-archived

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

MIT License

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Pipeline to screen for CMG additions from list of CIDs #27

Open akokai opened 8 years ago

akokai commented 8 years ago

Proposal for a monthly check of new chemicals added to PubChem.

@mdedeo has prototyped a data reduction pipeline in this spreadsheet.

Turn this into a script that can take output from a manual PubChem search (TXT export) and produce a list of CIDs with CASRN. That should be real simple.
Write function(s) to screen chemicals for membership in defined CMGs.
This should not be limited to using PubChem API methods for screening, although that is all we have for now...