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

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README.md		README.md
featurizer.py		featurizer.py
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sample.py		sample.py
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molecular VAE

Molecular AutoEncoder in PyTorch based on molencoder, more simple.

references

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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