Nmr Spectroscopy Python Packages

spectrochempy

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

diff-biophys

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

synth-nmr

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

synth-pdb

Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..

dnplab

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

deerpredict

Software for the prediction of DEER and PRE data from conformational ensembles.

synth-dynamics

Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.

klassez

A package for the management of NMR data

magnetstein

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

censo

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

spectrafp

A package to perform fingerprints from spectroscopy datas.

penguins

A Python 3 package for analysing and plotting NMR spectra.

multinmrfit

MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra

pynmranalysis

A Python Toolbox for preprocessing and analysing NMR data

simpyson

A python interface to Simpson

nmrformd

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

nightshift

A python library and command line program for plotting simulated 2D and 3D NMR spectra from assigned chemical shifts from the BMRB

nmrpoise

A TopSpin-compatible NMR package for Parameter Optimisation by Iterative Spectral Evaluation

spinplots

SpinPlots is a Python package built on top of NMRglue, designed to simplify the process of plotting NMR data.