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rnn-smiles

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bonimba87 / CompChemML

Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry

classification docking regression-models qsar free-energy-perturbation gnns structure-based-drug-design ligand-based-drug-design molecular-graph-neural-networks rnn-smiles vae-smiles

Updated Oct 27, 2025
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