User and Developer Guides for SimpNMR Software
User guide for SimpNMR Python package (for the analysis of solution NMR data of paramagnetic metal complexes using computational chemistry methods). This user guide includes sections which cover 'Get Started' (installation instructions, workflows, and practical guidance for running prediction and fitting calculations with simpnmr), 'Tutorials' (downloadable example materials for the SimpNMR tutorials and workshop, provided as ready-to-use files from the repository), 'Developer Guide' (internal architecture, contribution guidelines, and maintenance notes for developers and advanced users) and 'Templates' (downloadable YAML templates for common prediction and fitting workflows).
To use this resource go to the resource landing page.
This resource is part of the SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data) and SimpNMR_DB (Curated Database) resource theme.
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Open Access
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Citation
Please cite: Elizaveta Suturina, Jon G. C. Kragskow, James W. Whipham and Ernest Borysenko. User and Developer Guides for SimpNMR Software. Online. 08 February 2026. Available from: https://resources.psdi.ac.uk/guidance/5cd98f00-05d6-4133-858e-d6fadc3d8655. [accessed YYYY-MM-DD].