search

aspuru-guzik-group / ORGANIC

Code repo for optimizing distributions of molecules.
GNU General Public License v3.0
127 stars 63 forks source link

'../data/pkl/QED_score.pkl.gz' is missing? #9

Open 4575759ww opened 6 years ago

4575759ww commented 6 years ago

Hi, First thank for your share about the code, but I had a little difficulty when I reuse ORGANIC in the part of drug discovery, so I want to know where I can find the data about QED_score.pkl.gz, and what exactly does this data include? The relevant code in your work is as follows:

def load_beauty(filename=None): """ Loads the parameters required by the chemical beauty metric. """ if filename is None: filename = os.path.join(MOD_PATH, '../data/pkl/QED_score.pkl.gz') QED = pickle.load(gzip.open(filename))

Looking forward to your reply.

QQuueennttiinn commented 1 year ago

I have the same problem, did you find a solution ?