https://github.com/sametz/nmrsim
A Python library for NMR simulation
https://github.com/sametz/nmrsim
nmr simulation spectra spectrum
Last synced: 3 months ago
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A Python library for NMR simulation
- Host: GitHub
- URL: https://github.com/sametz/nmrsim
- Owner: sametz
- License: mit
- Created: 2019-07-25T02:03:28.000Z (almost 7 years ago)
- Default Branch: master
- Last Pushed: 2024-01-15T16:47:17.000Z (over 2 years ago)
- Last Synced: 2026-01-02T21:14:56.944Z (6 months ago)
- Topics: nmr, simulation, spectra, spectrum
- Language: Python
- Homepage:
- Size: 11.3 MB
- Stars: 25
- Watchers: 4
- Forks: 7
- Open Issues: 7
-
Metadata Files:
- Readme: README.rst
- Changelog: CHANGELOG.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
Awesome Lists containing this project
README
.. image:: https://mybinder.org/badge_logo.svg
:target: https://mybinder.org/v2/gh/sametz/nmrsim/master?filepath=docs%2Fsource%2Fjupyter
Click the "**Launch Binder**" link above
to see how **nmrsim** can be used in Jupyter notebooks.
`Documentation on Read the Docs `_
nmrsim
======
.. image:: https://img.shields.io/pypi/v/nmrsim
:target: https://pypi.org/project/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 (:code:`nmrsim.Multiplet`; :code:`nmrsim.SpinSystem`;
:code:`nmrsim.Spectrum`).
* Convenience functions for quickly plotting simulation results (:code:`nmrsim.plt`).
* A lower-level API for more "hands-on" calculation of NMR spectra (e.g. functions for creating and solving spin
Hamiltonians in :code:`nmrsim.qm`).
Examples
--------
See the documentation, or the notebooks in the Jupyter folder, for examples of typical use cases.
Installation
------------
:code:`pip install nmrsim`
See the `Developer Page`_
for details on installing a developer version into a virtual environment.
.. _Developer Page: DEVELOPERS.rst
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.
.. _Contributing to nmrsim: CONTRIBUTING.rst