ParaNMR
Fork of the original suturina-group/simpnmr. The original work is maintained by Suturina Group; this repository is a fork under the new
paranmrname.
ParaNMR is an open-source Python toolkit for prediction, fitting, and analysis of paramagnetic NMR spectra based on experimental data and ab initio calculations.
Features
- Prediction of paramagnetic NMR shifts and spectra
- Susceptibility tensor fitting from experimental measurements
- Integration with quantum chemistry outputs (ORCA, Gaussian, Molcas)
Installation
pip install paranmr
paranmr --help
Quick example
paranmr predict input.yml
Documentation
👉 https://mephistos-ml.github.io/paranmr/
Project status
Active development. Public APIs and configuration schemas are considered stable; breaking changes are coordinated with maintainers and documented in the changelog.
Support
Please use GitHub Issues for bug reports and feature requests.
Contributing
Development guidelines, architecture, and release policies are documented in the Developer Guide:
👉 https://mephistos-ml.github.io/paranmr/developer_guide/
Citation
If you use ParaNMR in academic work, please cite the software and the specific version used. A DOI record will be added in the future.
License
GPL-3.0-or-later. See LICENSE.
1 maintainer
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