nmr_mpnn_pytorch

PyTorch implementation of the model described in the paper Neural Message Passing for NMR Chemical Shift Prediction

Components

• data/nmrshiftdb2.py - script for data preprocessing
• run_code.py - script for model training/evaluation
• dataset.py - data structure & functions
• model.py - model architecture & functions
• util.py

Data

• NMRShiftDB2 - https://nmrshiftdb.nmr.uni-koeln.de/
• The datasets used in the paper can be downloaded from
  • https://nmrshiftdb.nmr.uni-koeln.de/portal/js_pane/P-Help

Dependencies

• Python
• PyTorch
• DGL
• RDKit

Citation

@Article{Kwon2020,
  title={Neural message passing for NMR chemical shift prediction},
  author={Kwon, Youngchun and Lee, Dongseon and Choi, Youn-Suk and Kang, Myeonginn and Kang, Seokho},
  journal={Journal of Chemical Information and Modeling},
  volume={60},
  number={4},
  pages={2024-2030},
  year={2020},
  doi={10.1021/acs.jcim.0c00195}
}