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compsciencelab
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mdCATH

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molecular dynamics

neural network potential

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#2

by tonigi - opened Sep 2, 2024

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@@ -17,7 +17,7 @@ This dataset comprises all-atom systems for 5,398 CATH domains, modeled with a s
 ## Availability
 - [torchmd-net dataloader](https://github.com/torchmd/torchmd-net/blob/main/torchmdnet/datasets/mdcath.py)
 - [playmolecule](https://open.playmolecule.org/mdcath)
-- [scripts to load and convert](https://github.com/giorginolab/mdcath-utils/tree/main)
 ## Citing The Dataset

 ## Availability
 - [torchmd-net dataloader](https://github.com/torchmd/torchmd-net/blob/main/torchmdnet/datasets/mdcath.py)
 - [playmolecule](https://open.playmolecule.org/mdcath)
+- [scripts to load, convert and rebuild](https://github.com/compsciencelab/mdCATH)
 ## Citing The Dataset