GitHub - larngroup/De-Novo-Drug-Design: Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design

Name		Name	Last commit message	Last commit date
Latest commit History 26 Commits
Predictor		Predictor
data		data
generator_model		generator_model
predictor_a2d		predictor_a2d
predictor_bbb		predictor_bbb
Smiles_to_tokens.py		Smiles_to_tokens.py
configReinforce.json		configReinforce.json
fpscores.pkl.gz		fpscores.pkl.gz
mainReinforce_MO.py		mainReinforce_MO.py
model.py		model.py
prediction.py		prediction.py
reinforce_MO.py		reinforce_MO.py
sascorer_calculator.py		sascorer_calculator.py
tokens.py		tokens.py
utils.py		utils.py