Closed akokai closed 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:
CMGroup
Then we can move on to making different kinds of structure-based searches.
Implemented Fred's original substructure searching code in a modularized way and with detailed logging.
To try it on methylmercury compounds:
Before merging this, still need to:
Prevent URL encoding errors.I think this should be OK now.Integrate with theCMGroup
class so that we can use Python objects to keep track of multiple CMGs in parallel.Write a function to do batch searches on multiple CMGroups.Then we can move on to making different kinds of structure-based searches.