Nmr Python Packages

spectrochempy

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

nmrsim

A Python library for NMR simulation

mrsimulator

A fast solid-state NMR spectrum simulation and analysis library.

dnplab

DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy

chemex

ChemEx is an analysis program for chemical exchange detected by NMR.

makeshift-nmr

open-source python package for accessing and analyzing NMR data

synth-nmr

NMR spectroscopy calculations for protein structures. Jupyter Notebook tutorials are available to visualize the concepts.

chemistrykit

See the equations of chemistry at work: a Python toolkit for learning and teaching computational chemistry across 14 domains, built on numpy/scipy

pynmranalysis

A Python Toolbox for preprocessing and analysing NMR data

caustic-nmr

Predict protein backbone NMR chemical shifts (H, HA, N, CA, CB, C') with per-residue uncertainties from a PDB, mmCIF or AlphaFold structure. A 741K-parameter PaiNN equivariant GNN; NMR ensembles predicted as the median over conformers. Benchmarked against LEGOLAS, SPARTA+ and UCBShift2.

spike-py

SPIKE a collaborative development for a FT-spectroscopy processing program.

penguins

A Python 3 package for analysing and plotting NMR spectra.

magnetstein

Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

pycoilgen

Magnetic Field Coil Generator for Python, ported from CoilGen

klassez

A package for the management of NMR data

pyamares

pyAMARES, an Open-Source Python Library for Fitting Magnetic Resonance Spectroscopy Data

diff-biophys

Differentiable biophysical modeling in JAX (SAXS, NMR, CD), with Jupyter Notebook examples.

nmrformd

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

xmris

An xarray-based MRI and MRS toolbox.

nmrstarlib

The nmrstarlib package is a Python library that facilitates reading and writing NMR-STAR formatted files.

pycoilgen-data

Magnetic Field Coil Generator for Python, ported from CoilGen

mrinversion

Linear inversion of two-dimensional isotropic-anisotropic NMR correlation spectrum.

pyb12mps

Python package to control Bridge12 MPS

flintpy-nmr

Python implementation of FLINT algorithm for NMR relaxation data.