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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: