akokai / commongroups-archived

(archived) Molecular structure-based classification of chemicals in known hazard groups
MIT License
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Add PubChem substructure searching functions #9

Closed akokai closed 8 years ago

akokai commented 8 years ago

Implemented Fred's original substructure searching code in a modularized way and with detailed logging.

To try it on methylmercury compounds:

$ python metacamel/tryit.py

Before merging this, still need to:

Then we can move on to making different kinds of structure-based searches.