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2D.png		2D.png
LICENSE		LICENSE
README.md		README.md
featurizer.py		featurizer.py
models.py		models.py
models2d.py		models2d.py
preprocessor.py		preprocessor.py
sample.py		sample.py
train.py		train.py

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molecular VAE

Molecular AutoEncoder in PyTorch based on molencoder, more simple.

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Automatic chemical design using a data-driven continuous representation of molecules by Gómez-Bombarelli, et al.

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Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

machine-learning cheminformatics python3 pytorch vae chemoinformatics denovo

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