40 skills found · Page 1 of 2
spectrochempy / SpectrochempySpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
OpenChrom / OpenchromVisualization and Analysis of mass spectrometric and chromatographic data.
PaddlePaddle / PaddleMaterialsPaddleMaterials is a data-mechanism dual-driven, foundation model development and deployment, end to end toolkit based on PaddlePaddle deep learning framework for materials science.
cheminfo / NmriumReact component to display and process nuclear magnetic resonance (NMR) spectra.
geekysuavo / PyppmOpen source Earth's Field NMR Spectrometer
xieguigang / MzkitData toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
grimme-lab / CENSOCENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
rformassspectrometry / MetaRbolomics BookThe MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
simongravelle / NmrformdNMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
JensKrumsieck / ChemSharpLibrary for processing of chemistry related files (aiming at spectroscopy and structural files)
AspirinCode / Awesome ChemicalSpectraAIAI for Chemical Spectra
philipturner / Apm RoadmapA Nanofactory Roadmap 2: Improved Proposal for a Comprehensive Diamondoid Nanofactory Development Program
KULL-Centre / DEERpredictSoftware for the prediction of DEER and PRE data from conformational ensembles.
pnnl / NmrfitQuantitative NMR analysis through least-squares fit of spectroscopy data
NFDI4Chem / Nmrium React WrapperA wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
grimme-lab / Ensoenergetic sorting of conformer rotamer ensembles
BDomzal / MagnetsteinTools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.
DNPLab / DNPLabDNPLab - Bringing the power of Python to DNP-NMR Spectroscopy
computational-metabolomics / MetabolomicsWorkbenchRR/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API
cheminfo / Nmr Parserread and convert any NMR file
