SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Visualization and Analysis of mass spectrometric and chromatographic data.
Open-source AI infrastructure for materials science
React component to display and process nuclear magnetic resonance (NMR) spectra.
Open source Earth's Field NMR Spectrometer
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
A Nanofactory Roadmap 2: Improved Proposal for a Comprehensive Diamondoid Nanofactory Development Program
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
🤓 Official Code of Paper: NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers(KDD 2026)
Software for the prediction of DEER and PRE data from conformational ensembles.
Quantitative NMR analysis through least-squares fit of spectroscopy data
read and convert any NMR file
energetic sorting of conformer rotamer ensembles
A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer
Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.
DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy
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