/molecule_search_nmr

Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule

Primary LanguagePythonMIT LicenseMIT

molecule_search_nmr

Implementation of the algorithm described in the paper Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule

Components

  • search.py - code for molecule search by NMR spectrum

Dependencies

  • Python
  • NumPy
  • SciPy

Citation

@Article{Kwon2021,
  title={Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule},
  author={Kwon, Youngchun and Lee, Dongseon and Choi, Youn-Suk and Kang, Seokho},
  journal={Scientific Reports},
  volume={11},
  pages={20998},
  year={2021},
  doi={10.1038/s41598-021-00488-z}
}