https://github.com/seokhokang/molecule_search_nmr
Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule
https://github.com/seokhokang/molecule_search_nmr
Last synced: about 1 month ago
JSON representation
Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule
- Host: GitHub
- URL: https://github.com/seokhokang/molecule_search_nmr
- Owner: seokhokang
- License: mit
- Created: 2021-05-27T08:17:22.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-05-14T16:44:33.000Z (11 months ago)
- Last Synced: 2024-07-31T19:25:40.880Z (9 months ago)
- Language: Python
- Homepage:
- Size: 99.6 KB
- Stars: 4
- Watchers: 1
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
- awesome-chemistry-nmr-nuclear-magnetic-resonance - molecule_search_nmr - Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule. Implementation of the algorithm described in the [paper](https://www.nature.com/articles/s41598-021-00488-z). (NMR GitHub Projects used link)
README
# 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](https://doi.org/10.1038/s41598-021-00488-z)
## 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}
}
```