from pqrpy import PQRPy
key = 'LOUPRKONTZGTKE-FOEVPDMQSA-N'
caller = PQRPy(key)
molecule_json = caller.json() # Returns a JSON string
molecules_json_dict = caller.json_dict() # Returns a dictionary with molecular data
molecule_mol2 = caller.mol2() # Returns a MOL2 file as a string
weekly_molecules = caller.weekly() # Returns a list formatted like
# [(InchiKey, Name), (InchiKey, Name), ...]
inchikeys = caller.inchikeys() # Returns a list of InChIKeys
-
Notifications
You must be signed in to change notification settings - Fork 1
pittquantum/PQRPy
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
Python interface to the PQR web API
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published