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17 search results found

Spectrochempy ⭐ 102

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

Openchrom ⭐ 72

Visualization and Analysis of mass spectrometric and chromatographic data.

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

Open source Earth's Field NMR Spectrometer

Nmrformd ⭐ 16

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

Metarbolomics Book ⭐ 15

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

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Chemsharp ⭐ 10

Library for processing of chemistry related files (aiming at spectroscopy and structural files)

energetic sorting of conformer rotamer ensembles

Nmrium React Wrapper ⭐ 7

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

Spectrafp ⭐ 7

A package to perform fingerprints from spectroscopy datas.

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

A Python 3 package for analysing and plotting NMR spectra.

Nmr Parser ⭐ 5

read and convert any NMR file

Deerpredict ⭐ 5

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

Hastalavista ⭐ 5

R package that provide interactive graphical interface for metabolic profiling

Metabolomicsworkbenchr ⭐ 5

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

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