Skip to main content

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

Project description

https://mybinder.org/badge_logo.svg

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

Documentation on Read the Docs

nmrsim (version 0.5.2 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


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

nmrsim-0.5.2.tar.gz (488.2 kB view hashes)

Uploaded source

Built Distribution

nmrsim-0.5.2-py3-none-any.whl (499.6 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page