nmr-spectroscopy
There are 0 repository under nmr-spectroscopy topic.
- spectrochempy
spectrochempy / spectrochempy
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Language:Python 113 - Language:Java 77
geekysuavo / pyppm
Open source Earth's Field NMR Spectrometer
Language:C 57- Language:TypeScript 46
rformassspectrometry / metaRbolomics-book
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
Language:TeX 32grimme-lab / CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Language:Python 22simongravelle / nmrformd
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Language:Python 18- ChemSharp
JensKrumsieck / ChemSharp
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
Language:C# 11 energetic sorting of conformer rotamer ensembles
Language:Python 10computational-metabolomics / metabolomicsWorkbenchR
R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API
Language:R 8KULL-Centre / DEERpredict
Software for the prediction of DEER and PRE data from conformational ensembles.
Language:Jupyter Notebook 8NFDI4Chem / nmrium-react-wrapper
A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
Language:TypeScript 8- Language:Python 8
jeffrichardchemistry / SpectraFP
A package to perform fingerprints from spectroscopy datas.
Language:Jupyter Notebook 7cheminfo / nmr-parser
read and convert any NMR file
Language:JavaScript 6- Language:Python 6
jwist / hastaLaVista
R package that provide interactive graphical interface for metabolic profiling
Language:JavaScript 6- Language:Java 5
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
Language:Python 5yongrenjie / penguins
A Python 3 package for analysing and plotting NMR spectra.
Language:Python 5ianfucci / nightshift
A python library and command line program for plotting simulated 2D and 3D NMR spectra from assigned chemical shifts from the BMRB
Language:Python 4NeutralKaon / VarianTools
A set of utilities for medical imaging, particularly on the Varian (later Agilent) MR platform
Language:C 4- Language:HTML 4
tesch1 / BruKitchen
utilities for dealing with bruker nmr/mri systems and data
Language:C++ 41feres1 / pynmranalysis
A Python Toolbox for preprocessing and analysing NMR data
Language:Jupyter Notebook 3Strategy for improved characterisation of human metabolic phenotypes using a COmbined Multiblock Principal components Analysis with Statistical Spectroscopy (COMPASS)
Language:R 3- HIVE4-tools
DannyVanpoucke / HIVE4-tools
Post-processing tool-set for ab-intio calculations using VASP.
foroozandehgroup / nmrpoise
A TopSpin-compatible NMR package for Parameter Optimisation by Iterative Spectral Evaluation
Language:Python 3- Language:R 3
onemoonsci / nmrfxprocessor
The command line NMR data processing code for NMRFx
Language:Java 3atfrank / CS2Structure
Tools for extracting structural information from NMR chemical shift data
Language:R 2- Language:HTML 2
- Language:R 2
kbario / concentr8r
An R package containing functions that load, process, normalise and visualise NMR spectra for metabolomic study.
Language:R 2- Language:Python 2
