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Graph NN models for predicting HAT energy barriers

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src/barriernn_p		src/barriernn_p
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LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
setup.cfg		setup.cfg
setup.py		setup.py

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Barrier GNN - Predict

GNN loading and predicting reaction barriers

Example code to load trained GNN models for the prediction of HAT energy barriers in collagen.

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pip install -e ./

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Graph NN models for predicting HAT energy barriers

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