Helper functions for the mdCATH dataset

Important

This repository is now obsolete. The content has been merged into https://github.com/compsciencelab/mdCATH (directory user-utils).

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This repository contained utility functions related to the mdCATH dataset described in the paper mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics. The dataset files themselves are available at https://huggingface.co/datasets/compsciencelab/mdCATH .

Citation

Antonio Mirarchi, Toni Giorgino and Gianni De Fabritiis. mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics. https://arxiv.org/abs/2407.14794

@misc{mirarchi2024mdcathlargescalemddataset,
      title={mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics}, 
      author={Antonio Mirarchi and Toni Giorgino and Gianni De Fabritiis},
      year={2024},
      eprint={2407.14794},
      archivePrefix={arXiv},
      primaryClass={q-bio.BM},
      url={https://arxiv.org/abs/2407.14794}, 
}