Click the “Launch Binder” link above to see how nmrsim can be used in Jupyter notebooks.
Documentation on Read the Docs
nmrsim
nmrsim is a Python library for the simulation of solution-state nuclear magnetic resonance (NMR) spectra.
The project is inspired by the program WINDNMR by Hans Reich. The goal for Version 1.0 of nmrsim is to provide Python tools for the same types of simulations that WINDNMR did–first- and second-order simulation of spin-1/2 spin systems, plus simulation of some dynamic NMR (DNMR) lineshapes. A longer-term goal is to expand the toolset (e.g. to allow higher-spin nuclei, or new DNMR models).
Features
Class-based abstractions for NMR features (
nmrsim.Multiplet;nmrsim.SpinSystem;nmrsim.Spectrum).Convenience functions for quickly plotting simulation results (
nmrsim.plt).A lower-level API for more “hands-on” calculation of NMR spectra (e.g. functions for creating and solving spin Hamiltonians in
nmrsim.qm).
Examples
See the documentation, or the notebooks in the Jupyter folder, for examples of typical use cases.
Installation
pip install nmrsim
See the Developer Page for details on installing a developer version into a virtual environment.
Contribute
See the Contributing to nmrsim page for details on how to contribute to the project. You don’t have to have any particular expertise! If you’ve used (or tried to use) the library and have suggestions, you can make a valuable contribution.
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