paranmr 1.12.2

A package for working with paramagnetic NMR spectra

ParaNMR

Fork of the original suturina-group/simpnmr. The original work is maintained by Suturina Group; this repository is a fork under the new paranmr name.

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.