OpenChrom/openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.

Language: Java - Size: 46.4 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 91 - Forks: 26

control-toolbox/MedicalResonanceImaging.jl

Optimal control in Medical Resonance Imaging by Nuclear Magnetic Resonance

Language: Julia - Size: 5.2 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 1 - Forks: 0

SombkeMaximilian/metabodecon-rust

Rust project for handling, deconvoluting and aligning 1D NMR Spectra.

Language: Rust - Size: 45.3 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

spectrochempy/spectrochempy

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

Language: Python - Size: 577 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 140 - Forks: 26

subhradip-paul/nmr_webapps

Web apps using streamlit mostly for NMR related calculations.

Language: Python - Size: 6.85 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

nuts-org/simpyson

A python interface for SIMPSON

Language: Python - Size: 2.54 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 3 - Forks: 3

nuts-org/spinplots

SpinPlots is a Python package built on top of NMRglue, designed to simplify the process of plotting NMR data.

Language: Python - Size: 164 MB - Last synced at: 10 days ago - Pushed at: 11 days ago - Stars: 4 - Forks: 2

BDomzal/magnetstein_x_chemical_reactions

Employing Magnetstein for the analysis of chemical reactions.

Language: Jupyter Notebook - Size: 1.55 GB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 0 - Forks: 0

cheminfo/nmrium

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

Language: TypeScript - Size: 257 MB - Last synced at: 9 days ago - Pushed at: 10 days ago - Stars: 60 - Forks: 26

grimme-lab/CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Language: Python - Size: 1.18 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 27 - Forks: 13

kernlab-scripps/kernlab-scripps.github.io

Kern Lab website

Language: HTML - Size: 36.2 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 0 - Forks: 3

MetallerTM/klassez

A package for the management of NMR data

Language: Python - Size: 14.2 MB - Last synced at: 26 days ago - Pushed at: 26 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 at: 2 days ago - Pushed at: 4 months ago - Stars: 22 - Forks: 4

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 at: 8 days ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0

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: 112 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 10 - Forks: 3

steto123/shift_calculations

All my results about chemical shift calculations including jupyter Notebooks for ab- initio structure optimisation and chemical shift calculation

Language: Jupyter Notebook - Size: 3.6 MB - Last synced at: about 1 month ago - Pushed at: about 1 month 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: 40.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 3

michaelwenk/sherlock-frontend

Frontend for Sherlock

Language: TypeScript - Size: 7.15 MB - Last synced at: 29 days ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 3

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 at: 12 days ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0

michaelwenk/sherlock

Web Services for Computer-Assisted Structure Elucidation (CASE)

Language: Java - Size: 71.1 MB - Last synced at: 17 days ago - Pushed at: almost 2 years ago - Stars: 5 - Forks: 2

AspirinCode/awesome-ChemicalSpectraAI

AI for Chemical Spectra

Size: 2.01 MB - Last synced at: 5 days ago - Pushed at: 5 months ago - Stars: 6 - Forks: 0

DNPLab/DNPLab

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

Language: Python - Size: 221 MB - Last synced at: 9 days ago - Pushed at: 24 days ago - Stars: 7 - Forks: 5

NotAMadTheorist/FTIR-and-1H-NMR-Analysis-of-Cooking-Oils

This repository contains programs written in Python 3.7 which were used to visualize and find trends in the H-NMR and FTIR spectra of canola oil, palm oil, and their mixtures. This was used for an experiment for CHEM 133.02 LAB.

Language: Python - Size: 915 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - 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 at: 12 days ago - Pushed at: over 4 years ago - Stars: 4 - Forks: 1

jcaperella29/processing-NMR-data-with-R

A script for processing NMR data using R. The script outputs a csv with the entire processed spectra as well as a text file containing some of peeks .The later can be used to map the peeks to chemicals..https://bmrb.io/ can be used to perform such annoation

Language: R - Size: 5.86 KB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

NMRTeamTBI/MultiNMRFit

MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra

Language: Python - Size: 20.2 MB - Last synced at: 14 days ago - Pushed at: 4 months ago - Stars: 2 - 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: 3.91 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

alicejpettitt/thesis_2024

Scripts from my PhD for a thesis published by University College London

Language: Jupyter Notebook - Size: 117 MB - Last synced at: 4 months ago - Pushed at: 4 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 at: 9 days ago - Pushed at: about 5 years ago - Stars: 11 - Forks: 6

seravitae/varian-em360-em390

Archive of Varian EM-360 / EM-390 Nuclear Magnetic Resonance ( NMR ) Spectrometers + FT-NMR Upgrades

Size: 2.93 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

KULL-Centre/DEERpredict

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

Language: Jupyter Notebook - Size: 188 MB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 12 - Forks: 3

ardigen/nasqq

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

Language: R - Size: 8.14 MB - Last synced at: 5 months ago - Pushed at: 5 months 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 at: 7 months ago - Pushed at: 10 months ago - Stars: 12 - Forks: 5

jwist/lamps

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

Language: PostScript - Size: 213 MB - Last synced at: about 2 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 1

computational-metabolomics/metabolomicsWorkbenchR

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

Language: R - Size: 5.03 MB - Last synced at: 6 months ago - Pushed at: 10 months ago - Stars: 9 - Forks: 1

yongrenjie/penguins 📦

A Python 3 package for analysing and plotting NMR spectra.

Language: Python - Size: 690 MB - Last synced at: 7 months ago - Pushed at: 11 months ago - Stars: 5 - Forks: 2

jeffrichardchemistry/SpectraFP

A package to perform fingerprints from spectroscopy datas.

Language: Jupyter Notebook - Size: 142 MB - Last synced at: about 23 hours ago - Pushed at: 9 months ago - Stars: 7 - Forks: 2

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 at: 7 days ago - Pushed at: about 4 years ago - Stars: 33 - Forks: 10

yongrenjie/vim-bruker 📦

A small vim plugin for Bruker NMR pulse programmes.

Language: Vim script - Size: 7.81 KB - Last synced at: about 2 months ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0

foroozandehgroup/nmrpoise

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

Language: Python - Size: 51.6 MB - Last synced at: 5 months ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0

yezhuoyang/NMRPulse

Simulation of all NMR quantum gates and pulses

Language: Jupyter Notebook - Size: 58.8 MB - Last synced at: 26 days ago - Pushed at: 11 months ago - Stars: 1 - Forks: 0

EricHughesABC/simpleNMR

liquid state NMR analysis tool

Language: HTML - Size: 894 MB - Last synced at: 12 months ago - Pushed at: 12 months 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 at: 12 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 1

jwist/hastaLaVista

R package that provide interactive graphical interface for metabolic profiling

Language: JavaScript - Size: 98.5 MB - Last synced at: 20 days ago - Pushed at: 9 months ago - Stars: 6 - Forks: 2

onemoonsci/nmrfxprocessor

The command line NMR data processing code for NMRFx

Language: Java - Size: 1.89 MB - Last synced at: about 1 year ago - Pushed at: over 2 years 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 at: 17 days ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 1

geekysuavo/vbnmr

Variational Bayes for the time-domain NMR model

Language: C - Size: 354 KB - Last synced at: about 1 year ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 1

geekysuavo/nusutils

Utilities for seed-independent multidimensional nonuniform sampling

Language: C - Size: 61.5 KB - Last synced at: about 1 year ago - Pushed at: almost 4 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 at: about 1 year ago - Pushed at: almost 4 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 at: about 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 1

geekysuavo/camera

Convex Accelerated Maximum Entropy Reconstruction Algorithm

Language: C - Size: 223 KB - Last synced at: about 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0

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 at: 8 days ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1

MetaSys-LISBP/zerter

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

Language: Python - Size: 17.6 KB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

ISA-tools/MSIO

Metabolomics Standards Initiative Ontology

Language: Java - Size: 28.1 MB - Last synced at: 8 months ago - Pushed at: almost 2 years ago - Stars: 5 - Forks: 2

sametz/nmrmint

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

Language: Python - Size: 9.76 MB - Last synced at: 9 months ago - Pushed at: about 1 year 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 at: about 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

baolanlequang/jcamp-converter-ios

JCAMP-DX file converter for iOS

Language: Swift - Size: 5.22 MB - Last synced at: about 1 month ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

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 at: 9 days ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1

geekysuavo/pyppm

Open source Earth's Field NMR Spectrometer

Language: C - Size: 11.8 MB - Last synced at: about 1 year ago - Pushed at: almost 4 years ago - Stars: 56 - Forks: 12

cheminfo/nmr-parser

read and convert any NMR file

Language: JavaScript - Size: 1.54 MB - Last synced at: 6 days ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 1

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 at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1

kaizadp/nmrrr

Binning and visualizing NMR spectra from environmental samples

Language: R - Size: 48.2 MB - Last synced at: 29 days ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 2

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 at: over 1 year ago - Pushed at: over 2 years 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 at: over 1 year ago - Pushed at: about 5 years ago - Stars: 3 - Forks: 2

MShirazAhmad/Arduino-High-Speed-Switching

Language: C++ - Size: 27.3 KB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0

clzani/DEREP-NP

Repository for files related to DEREP-NP dereplication database

Size: 245 MB - Last synced at: over 1 year ago - Pushed at: almost 4 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 at: over 1 year ago - Pushed at: over 7 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 at: over 1 year ago - Pushed at: about 5 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 at: over 1 year ago - Pushed at: almost 3 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 at: over 1 year ago - Pushed at: about 3 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 at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 2 - 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 at: about 1 year ago - Pushed at: about 2 years 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 at: over 1 year ago - Pushed at: over 3 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 at: over 1 year ago - Pushed at: about 4 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 at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

yokochi47/BMSxNmrML

nmrML converter for BMRB metabolomics entries

Language: XSLT - Size: 56.4 MB - Last synced at: over 1 year ago - Pushed at: over 3 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 at: over 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

fsentin/diterpene Fork of anaterovic/TFRTML

Chemical Structure Elucidation with ML

Size: 1.15 MB - Last synced at: about 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

leodag/simba

Similarity-Based Alignment for NMR Spectra

Language: Python - Size: 12.7 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

tesch1/bruker-mode

emacs mode for editing bruker ppg pulse sequences

Language: Emacs Lisp - Size: 137 KB - Last synced at: about 2 years ago - Pushed at: over 9 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 at: over 1 year ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 0

DannyVanpoucke/HIVE4-tools

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

Size: 574 KB - Last synced at: about 1 year ago - Pushed at: over 2 years 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 at: about 1 year ago - Pushed at: over 3 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 at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 4

grimme-lab/enso

energetic sorting of conformer rotamer ensembles

Language: Python - Size: 140 KB - Last synced at: 17 days ago - Pushed at: over 2 years ago - Stars: 10 - Forks: 8

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 at: almost 2 years ago - Pushed at: about 2 years ago - Stars: 1 - 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 at: 5 days ago - Pushed at: about 3 years ago - Stars: 0 - 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 at: about 1 year ago - Pushed at: about 1 year 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 at: 9 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1

CHEMeDATA/ontologies

Ontology developement of the CHEMeDATA initiative

Language: HTML - Size: 646 KB - Last synced at: about 2 years ago - Pushed at: over 3 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 at: almost 2 years ago - Pushed at: over 3 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 at: 12 months ago - Pushed at: over 4 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 at: over 1 year ago - Pushed at: almost 5 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 at: 26 days ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 0

tesch1/simpson Fork of vosegaard/simpson

Language: C - Size: 13.9 MB - Last synced at: about 2 years ago - Pushed at: over 6 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 at: 16 days ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 0

vcnainala/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 at: 2 days ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0

tesch1/mrpsd Fork of brechmos/mrpsd

MRI Pulse Sequence Diagrammer

Language: Matlab - Size: 244 KB - Last synced at: about 2 years ago - Pushed at: over 10 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 at: about 2 years ago - Pushed at: about 9 years ago - Stars: 0 - Forks: 0