nmr-spectroscopy 开源项目推荐（154 个）

spectrochempy /spectrochempy

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

OpenChrom /openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.

PaddlePaddle /PaddleMaterials

An End-to-End Deep Learning Toolkit for Materials Science

cheminfo /nmrium

React component to display and process nuclear magnetic resonance (NMR) spectra.

geekysuavo /pyppm

Open source Earth's Field NMR Spectrometer

grimme-lab /CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

rformassspectrometry /metaRbolomics-book

The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.

simongravelle /nmrformd

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

AspirinCode /awesome-ChemicalSpectraAI

AI for Chemical Spectra

philipturner /apm-roadmap

A Nanofactory Roadmap 2: Improved Proposal for a Comprehensive Diamondoid Nanofactory Development Program

little1d /NMRTrans

🤓 Official Code of Paper: NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers(KDD 2026)

KULL-Centre /DEERpredict

用于预测从构象集合中进行DEER和PRE数据的软件。

pnnl /nmrfit

Quantitative NMR analysis through least-squares fit of spectroscopy data

BDomzal /magnetstein

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

cheminfo /nmr-parser

read and convert any NMR file

grimme-lab /enso

energetic sorting of conformer rotamer ensembles

NFDI4Chem /nmrium-react-wrapper

A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.

M4a1x /nmr-spectrometer

My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer

DNPLab /DNPLab

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

computational-metabolomics /metabolomicsWorkbenchR

R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API