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.
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.