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Setting the Environment

Run candi_molFingerprintsSOM.ipynb to train the SOM model for the Zinc and the dedicated dataset.
Run candi_pretrain.py to get the trained VAE model.
Run candi_sampling.py to generate candidate molecules from the trained model.

Name		Name	Last commit message	Last commit date
Latest commit History 30 Commits
dataset		dataset
models		models
utilities		utilities
README.md		README.md
candi_molFingerprintsSOM.ipynb		candi_molFingerprintsSOM.ipynb
candi_pretrain.py		candi_pretrain.py
candi_sampling.log		candi_sampling.log
candi_sampling.py		candi_sampling.py
candi_sdf2smiles.ipynb		candi_sdf2smiles.ipynb
candi_test_fingerprintsSOM.ipynb		candi_test_fingerprintsSOM.ipynb
candi_train_rl.py		candi_train_rl.py
environment.yml		environment.yml
molFingerprintsSOM.ipynb		molFingerprintsSOM.ipynb
molFpSOM_MACCS.ipynb		molFpSOM_MACCS.ipynb
pretrain.py		pretrain.py
recurrence_of_AL37.ipynb		recurrence_of_AL37.ipynb
sampling_from_RL_model.ipynb		sampling_from_RL_model.ipynb
sampling_from_pretrianed_model.ipynb		sampling_from_pretrianed_model.ipynb
sascorer.py		sascorer.py
sdf2smiles.ipynb		sdf2smiles.ipynb
setup.py		setup.py
statistics_on_LA_and_zinc.ipynb		statistics_on_LA_and_zinc.ipynb
testLAproperties.ipynb		testLAproperties.ipynb
test_fpssom.ipynb		test_fpssom.ipynb
train_rl.ipynb		train_rl.ipynb