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A library for simulating nuclear magnetic resonance (NMR) spectra.

Project description

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Click the “Launch Binder” link above to see how nmrsim can be used in Jupyter notebooks.

Documentation on Read the Docs

nmrsim (version 0.5.0 beta)

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 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.

Project details


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