ardigen/nasqq

NASQQ: end-to-end Nextflow pipeline designed for automated analysis of 1D 1H NMR proton magnetic resonance spectra.

Language: R - Size: 7.99 MB - Last synced: about 8 hours ago - Pushed: about 9 hours ago - Stars: 0 - Forks: 1

JensKrumsieck/ChemSharp

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

Language: C# - Size: 6.7 MB - Last synced: about 23 hours ago - Pushed: 3 months ago - Stars: 11 - Forks: 5

OpenChrom/openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.

Language: Java - Size: 42.6 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 76 - Forks: 24

cheminfo/nmrium

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

Language: TypeScript - Size: 254 MB - Last synced: about 17 hours ago - Pushed: 1 day ago - Stars: 46 - Forks: 24

EricHughesABC/simpleNMR

liquid state NMR analysis tool

Language: HTML - Size: 894 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 2 - Forks: 0

D-Cru/Macroconf

MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures

Language: Jupyter Notebook - Size: 5.71 GB - Last synced: 11 days ago - Pushed: 11 months ago - Stars: 1 - Forks: 1

yezhuoyang/NMRPulse

Simulation of all NMR quantum gates and pulses

Language: Jupyter Notebook - Size: 58.8 MB - Last synced: 13 days ago - Pushed: 14 days ago - Stars: 1 - Forks: 0

simongravelle/nmrformd

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

Language: Python - Size: 309 MB - Last synced: 7 days ago - Pushed: 2 months ago - Stars: 18 - Forks: 4

quantori/structure-seer

The implementation, training and evaluation of a Structure Seer machine learning model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes.

Language: Python - Size: 43.2 MB - Last synced: 27 days ago - Pushed: 4 months ago - Stars: 1 - Forks: 1

spectrochempy/spectrochempy

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

Language: Python - Size: 480 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 106 - Forks: 22

onemoonsci/nmrfxprocessor

The command line NMR data processing code for NMRFx

Language: Java - Size: 1.89 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 3 - Forks: 2

1feres1/pynmranalysis

A Python Toolbox for preprocessing and analysing NMR data

Language: Jupyter Notebook - Size: 7.18 MB - Last synced: 29 days ago - Pushed: over 2 years ago - Stars: 3 - Forks: 1

NFDI4Chem/nmrium-react-wrapper

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

Language: TypeScript - Size: 102 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 8 - Forks: 2

grimme-lab/enso

energetic sorting of conformer rotamer ensembles

Language: Python - Size: 140 KB - Last synced: about 2 months ago - Pushed: over 1 year ago - Stars: 10 - Forks: 8

yongrenjie/penguins

A Python 3 package for analysing and plotting NMR spectra.

Language: Python - Size: 690 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 5 - Forks: 2

geekysuavo/vbnmr

Variational Bayes for the time-domain NMR model

Language: C - Size: 354 KB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 1

geekysuavo/nusutils

Utilities for seed-independent multidimensional nonuniform sampling

Language: C - Size: 61.5 KB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 0

geekysuavo/libhxnd

An open source framework for n-dimensional hypercomplex calculations for NMR

Language: C - Size: 507 KB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 2 - Forks: 0

geekysuavo/dissertation

Because backing up early and often is especially important with this

Language: TeX - Size: 48.8 MB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 1

geekysuavo/camera

Convex Accelerated Maximum Entropy Reconstruction Algorithm

Language: C - Size: 223 KB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 2 - Forks: 0

foroozandehgroup/nmrpoise

A TopSpin-compatible NMR package for Parameter Optimisation by Iterative Spectral Evaluation

Language: Python - Size: 51.6 MB - Last synced: 20 days ago - Pushed: over 2 years ago - Stars: 3 - Forks: 0

MetaSys-LISBP/zerter

Extract signals from J-resolved NMR spectra (Cox et al., 2020)

Language: Python - Size: 17.6 KB - Last synced: 29 days ago - Pushed: over 3 years ago - Stars: 1 - Forks: 0

cheminfo/COMPASS

Strategy for improved characterisation of human metabolic phenotypes using a COmbined Multiblock Principal components Analysis with Statistical Spectroscopy (COMPASS)

Language: R - Size: 14.5 MB - Last synced: about 1 month ago - Pushed: almost 4 years ago - Stars: 3 - Forks: 1

rformassspectrometry/metaRbolomics-book

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

Language: TeX - Size: 82.7 MB - Last synced: 7 days ago - Pushed: about 3 years ago - Stars: 32 - Forks: 10

ISA-tools/MSIO

Metabolomics Standards Initiative Ontology

Language: Java - Size: 28.1 MB - Last synced: about 1 month ago - Pushed: 10 months ago - Stars: 5 - Forks: 2

grimme-lab/CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Language: Python - Size: 656 KB - Last synced: about 2 months ago - Pushed: over 1 year ago - Stars: 21 - Forks: 9

KULL-Centre/DEERpredict

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

Language: Jupyter Notebook - Size: 188 MB - Last synced: 26 days ago - Pushed: over 2 years ago - Stars: 8 - Forks: 3

sametz/nmrmint

Mint your own NMR spectra from scratch! (version 0.3.1 beta)

Language: Python - Size: 9.76 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 2 - Forks: 0

M4a1x/nmr-spectrometer

My master thesis at D-CHAB (ETH Zürich) - Building a 25MHz NMR spectrometer

Language: G-code - Size: 498 MB - Last synced: 3 months ago - Pushed: 8 months ago - Stars: 1 - Forks: 0

nbolikcoulon/MINOTAUR

MINOTAUR (Matching INtensities to Optimize the Timescales and AmplitUdes of motions from Relaxometry) aims at analyzing high-field accurate NMR relaxation rates together with relaxometry intensity decays recorded under shuttling conditions to yield an accurate description of the dynamic properties of the system under study.

Language: C - Size: 13.8 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 1

jeffrichardchemistry/SpectraFP

A package to perform fingerprints from spectroscopy datas.

Language: Jupyter Notebook - Size: 142 MB - Last synced: 24 days ago - Pushed: 3 months ago - Stars: 7 - Forks: 2

baolanlequang/jcamp-converter-ios

JCAMP-DX file converter for iOS

Language: Swift - Size: 5.07 MB - Last synced: 7 days ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

pratiman-de/Bruker-to-Numpy

A simple python script to convert Brucker NMR time domain data (ser/fid) to Numpy array and vice versa.

Language: Jupyter Notebook - Size: 2.93 KB - Last synced: 7 days ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

geekysuavo/pyppm

Open source Earth's Field NMR Spectrometer

Language: C - Size: 11.8 MB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 56 - Forks: 12

cheminfo/nmr-parser

read and convert any NMR file

Language: JavaScript - Size: 1.54 MB - Last synced: 28 days ago - Pushed: over 1 year ago - Stars: 6 - Forks: 1

DNPLab/DNPLab

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

Language: Python - Size: 213 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 6 - Forks: 5

moldis-group/qm9nmr

SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules

Language: SCSS - Size: 6.39 MB - Last synced: 6 months ago - Pushed: over 2 years ago - Stars: 0 - Forks: 1

jwist/hastaLaVista

R package that provide interactive graphical interface for metabolic profiling

Language: JavaScript - Size: 98.5 MB - Last synced: 2 months ago - Pushed: 4 months ago - Stars: 5 - Forks: 2

kaizadp/nmrrr

Binning and visualizing NMR spectra from environmental samples

Language: R - Size: 48.2 MB - Last synced: 6 months ago - Pushed: 9 months ago - Stars: 3 - Forks: 1

tkimhofer/qNMR

XML parser to collect NMR quantification data from Bruker B.I. methods (lipoprotein or metabolite concentrations generated with IVDr experiments)

Language: Jupyter Notebook - Size: 17.6 KB - Last synced: 7 months ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

tesch1/BruKitchen

utilities for dealing with bruker nmr/mri systems and data

Language: C++ - Size: 91.8 KB - Last synced: 7 months ago - Pushed: about 4 years ago - Stars: 3 - Forks: 2

michaelwenk/sherlock

Web Services for Computer-Assisted Structure Elucidation (CASE)

Language: Java - Size: 71.1 MB - Last synced: 7 months ago - Pushed: 11 months ago - Stars: 1 - Forks: 2

jwist/lamps

lamps-network website for the Latin American Metabolic Profiling Society, a conference

Language: PostScript - Size: 193 MB - Last synced: 7 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

computational-metabolomics/metabolomicsWorkbenchR

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

Language: R - Size: 5.01 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 5 - Forks: 1

MShirazAhmad/Arduino-High-Speed-Switching

Language: C++ - Size: 27.3 KB - Last synced: 7 months ago - Pushed: over 4 years ago - Stars: 1 - Forks: 0

clzani/DEREP-NP

Repository for files related to DEREP-NP dereplication database

Size: 245 MB - Last synced: 7 months ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

PINT-NMR/PINT

NMR spectroscopy software for line shape fitting and downstream analysis

Language: HTML - Size: 10.1 MB - Last synced: 7 months ago - Pushed: over 6 years ago - Stars: 4 - Forks: 1

NeutralKaon/VarianTools

A set of utilities for medical imaging, particularly on the Varian (later Agilent) MR platform

Language: C - Size: 22.8 MB - Last synced: 7 months ago - Pushed: about 4 years ago - Stars: 4 - Forks: 0

greenwoodad/nmrsync

Lightweight implementation of rsync specifically designed to regularly copy Bruker NMR datasets from instrument computers to a server.

Language: Shell - Size: 73.2 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 0 - Forks: 1

greenwoodad/nmrfolderfix

Bash script for automatic renaming of Bruker NMR datasets with problematic names (ending-in-a-period, identical-to-another-except-for-case) once the data is finished acquiring.

Language: Shell - Size: 118 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

barrown/nmr-usage

Output csv file of experimental parameters and durations from a given directory containing Bruker NMR files

Language: Python - Size: 4.88 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

jmstrat/NMR.Utils

Importing, processing, and plotting Bruker NMR data in R

Language: R - Size: 510 KB - Last synced: 8 months ago - Pushed: almost 5 years ago - Stars: 2 - Forks: 0

subhradip-paul/nmr_webapps

Web apps using streamlit mostly for NMR related calculations.

Language: Python - Size: 6.78 MB - Last synced: 27 days ago - Pushed: 27 days ago - Stars: 0 - Forks: 0

ianfucci/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 - Size: 91.8 KB - Last synced: 21 days ago - Pushed: over 1 year ago - Stars: 4 - Forks: 0

JensKrumsieck/SPCViewer 📦

SPCViewer (fka. BluEPRint) is a versatile Tool for NMR, EPR and UV/Vis Spectroscopy

Language: C# - Size: 1.56 MB - Last synced: 4 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1

kbario/unorm

An R package containing packages able to normalise NMR spectra derived from urine samples of different dilutions to produce more accurate and robust results from multivariate statistical analysis.

Language: R - Size: 186 MB - Last synced: 9 months ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

ninjab3381/nmr_glycerol

Study of molecular motion of Glycerol using NMR modeling and simulations

Language: Python - Size: 32.3 MB - Last synced: 9 months ago - Pushed: about 3 years ago - Stars: 1 - Forks: 0

NFDI4Chem/nmrxiv-docs

This documentation site is composed of detailed walk-through explanations for basic and more complex functionalities for both nmrXiv developers (Developer Guides) and users (Submission Guides). With our documentation-first approach we would like to allow nmrXiv developers and users to discuss proposed features and ensure that the implementations reflect the real use cases.

Language: JavaScript - Size: 52.3 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 1 - Forks: 0

yokochi47/BMSxNmrML

nmrML converter for BMRB metabolomics entries

Language: XSLT - Size: 56.4 MB - Last synced: 10 months ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

tkimhofer/jres_cnn

Web-application for 2D NMR peak picking and result visualisation using a Laplacian of Gaussian (LoG) and deep learning (TF Keras) approach - currently under development

Language: R - Size: 32.7 MB - Last synced: 9 months ago - Pushed: over 3 years ago - Stars: 1 - Forks: 0

fsentin/diterpene Fork of anaterovic/TFRTML

Chemical Structure Elucidation with ML

Size: 1.15 MB - Last synced: 4 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

leodag/simba

Similarity-Based Alignment for NMR Spectra

Language: Python - Size: 12.7 KB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 0 - Forks: 0

tesch1/bruker-mode

emacs mode for editing bruker ppg pulse sequences

Language: Emacs Lisp - Size: 137 KB - Last synced: about 1 year ago - Pushed: over 8 years ago - Stars: 0 - Forks: 0

michaelwenk/sherlock-frontend

Frontend for Sherlock

Language: TypeScript - Size: 6.97 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1

MetallerTM/klassez

A package for the management of NMR data

Language: Python - Size: 7.81 MB - Last synced: 24 days ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

pnnl/nmrfit

Quantitative NMR analysis through least-squares fit of spectroscopy data

Language: Python - Size: 16.1 MB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 3 - Forks: 5

yongrenjie/vim-bruker

A small vim plugin for Bruker NMR pulse programmes.

Language: Vim script - Size: 7.81 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0

jeffrichardchemistry/spyn

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 - Size: 88.3 MB - Last synced: 7 months ago - Pushed: over 2 years ago - Stars: 5 - Forks: 0

DannyVanpoucke/HIVE4-tools

Post-processing tool-set for ab-intio calculations using VASP.

Size: 574 KB - Last synced: 4 months ago - Pushed: over 1 year ago - Stars: 3 - Forks: 1

kbario/NMRalter8r

An R package used to calculate the number of scans required for an experiment such that the signal to noise ratio is within a certain range. Used in the dynamically adjusted NMR pipeline.

Language: R - Size: 2.77 MB - Last synced: 4 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 1

wychowlab/wychowlab-web

Wing Ying Chow (Warwick, UK) lab website. Using magnetic resonance to deliver new insight to human health and disease.

Language: TeX - Size: 5.74 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 4

kernlab-brandeis/kernlab-brandeis.github.io

Kern Lab website

Language: HTML - Size: 28.6 MB - Last synced: 30 days ago - Pushed: about 1 month ago - Stars: 0 - Forks: 2

kbario/concentr8r

An R package containing functions that load, process, normalise and visualise NMR spectra for metabolomic study.

Language: R - Size: 3.95 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 1

lichisenpai/LCV_JDoubling_proyecto

Repositorio para consulta de avances de proyecto "Validacion del Método de Duplicación de J en proteínas". Autor Principal: Liat Colmenares V. Autores complementarios: Federico del Rio Portilla, Erick Feredico Del Rio Pulido & Ana Daniela del Rio Pulido. todos los derechos reservados

Language: Jupyter Notebook - Size: 36 MB - Last synced: 10 months ago - Pushed: about 1 year ago - Stars: 1 - Forks: 0

greenwoodad/iconcheck

Bash script for monitoring ICON-NMR sessions on multiple NMR instruments and sending emails to the NMR manager and/or users when things go wrong.

Language: Shell - Size: 63.5 KB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

hbrmn/dypole

Collection of data processing functions for 1D and 2D NMR data.

Language: Python - Size: 279 KB - Last synced: 2 months ago - Pushed: 8 months ago - Stars: 1 - Forks: 1

CHEMeDATA/ontologies

Ontology developement of the CHEMeDATA initiative

Language: HTML - Size: 646 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

paniash/NMRSimulations.jl

Code for simulating NMR spectroscopy and related physics (learning purposes only)

Language: Julia - Size: 7.81 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

atfrank/CS2Structure

Tools for extracting structural information from NMR chemical shift data

Language: R - Size: 4.93 MB - Last synced: 21 days ago - Pushed: over 3 years ago - Stars: 2 - Forks: 1

delsuc/Gifa

the Gifa v4 program - in an effort to revive the program.

Language: HTML - Size: 38.4 MB - Last synced: 7 months ago - Pushed: almost 4 years ago - Stars: 0 - Forks: 2

UnixJunkie/LSD

mirror of http://eos.univ-reims.fr/LSD/index_ENG.html

Language: C - Size: 2.82 MB - Last synced: about 1 year ago - Pushed: almost 4 years ago - Stars: 1 - Forks: 0

tesch1/simpson Fork of vosegaard/simpson

Language: C - Size: 13.9 MB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 1

eriksjolund/install-ensemble-into-a-linux-container

Install Ensemble Suite (NMR software) into a Linux container

Size: 8.79 KB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0

CS76/1JCH

Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical approach by NWChem. A web based java application is developed embedding the developed prediction model(s). This web application completely automates the process of extraction of data from NWChem log files and the use the data for the one-bond coupling-constants prediction.

Language: HTML - Size: 229 MB - Last synced: about 1 month ago - Pushed: over 6 years ago - Stars: 0 - Forks: 0

normcyr/new-pdb-inspector

Search for new PDB structures corresponding to a search term and deposited after a certain date.

Language: Python - Size: 19.5 KB - Last synced: about 1 year ago - Pushed: almost 7 years ago - Stars: 0 - Forks: 0

tesch1/mrpsd Fork of brechmos/mrpsd

MRI Pulse Sequence Diagrammer

Language: Matlab - Size: 244 KB - Last synced: about 1 year ago - Pushed: over 9 years ago - Stars: 0 - Forks: 0

tesch1/mtagipack

c and matlab routines for reading varian/agilent nmr/mri data files

Language: C - Size: 39.1 KB - Last synced: about 1 year ago - Pushed: about 8 years ago - Stars: 0 - Forks: 0