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pacmof
pacmof PublicForked from arung-northwestern/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.
Python
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energygrid
energygrid PublicForked from snurr-group/energygrid
R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.
R
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Supramolecular_VAE
Supramolecular_VAE PublicForked from zhenpengyao/Supramolecular_VAE
Jupyter Notebook
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CIGIN
CIGIN PublicForked from devalab/CIGIN
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
Jupyter Notebook
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