Nmr Spectroscopy Python Packages

spectrochempy

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

dnplab

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

multinmrfit

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

synth-nmr

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

deerpredict

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

pynmranalysis

A Python Toolbox for preprocessing and analysing NMR data

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..

nmrpoise

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

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.

spectrafp

A package to perform fingerprints from spectroscopy datas.

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.

censo

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

klassez

A package for the management of NMR 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.

nightshift

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

facet-nmr

Predict protein backbone φ/ψ torsion angles, secondary structure, χ1 rotamers and Ramachandran basin populations from NMR chemical shifts. Writes XPLOR/CNS, CYANA and NEF dihedral restraints. 10.91° median error vs TALOS-N's 11.58° on 745 held-out proteins — benchmark data and rescoring script included.

ppmat

Open-source AI infrastructure for materials science

synth-dynamics

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

nmross

From a smiles representation of the molecule or its IUPAC name, an approximate 1H NMR will be given. Only works for molecules with maximum one aromatic ring and no double bonds.

spinplots

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

simpyson

A python interface for SIMPSON