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aschreyer/credo-rest-usrcat.py

Created February 26, 2013 12:01
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USRCAT search with one of the OSDD Malaria compounds, OSM-S-35. The SMILES strings were obtained by using chemicalize.org on the relevant OSDD blog post. Two stereoisomers were found for OSM-S-35 and a conformer generated for each with OpenEye's OMEGA toolkit.
Raw
credo-rest-usrcat.py
import requests
headers = {'accept': 'application/json'}
files = {'file': open('/home/adrian/Dropbox/OSM-S-35-I.sdf')}
response = requests.post('http://marid.bioc.cam.ac.uk/credo/chemcomps/sim/usr/',
headers=headers, files=files, params={'usrcat':'t', 'limit':25})
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