SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Visualization and Analysis of mass spectrometric and chromatographic data.
PaddleMaterials is a data-mechanism dual-driven, foundation model development and deployment, end to end toolkit based on PaddlePaddle deep learning framework for materials science.
React component to display and process nuclear magnetic resonance (NMR) spectra.
Open source Earth's Field NMR Spectrometer
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
A Nanofactory Roadmap 2: Improved Proposal for a Comprehensive Diamondoid Nanofactory Development Program
Software for the prediction of DEER and PRE data from conformational ensembles.
Quantitative NMR analysis through least-squares fit of spectroscopy data
A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy
read and convert any NMR file
energetic sorting of conformer rotamer ensembles
Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.
R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API
My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer
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