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harrypotty18

harrypotty18

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harrypotty18's repositories

CIGIN

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

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energygrid

R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.

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Gromacs-Tutorials

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pacmof

PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.

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Supramolecular_VAE

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