L-Siemons/PyRoShift

Language: HTML - Size: 6.12 MB - Last synced: about 2 hours ago - Pushed: about 3 hours ago - Stars: 2 - Forks: 1

EBI-Metabolights/SAFERnmr

Language: R - Size: 69.3 MB - Last synced: about 15 hours ago - Pushed: 1 day ago - Stars: 3 - Forks: 2

JensKrumsieck/ChemSharp

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

Language: C# - Size: 6.7 MB - Last synced: 1 day ago - Pushed: 3 months ago - Stars: 11 - Forks: 5

HawkMRS/pyAMARES

pyAMARES, an Open-Source Python Library for Fitting Magnetic Resonance Spectroscopy Data

Language: Python - Size: 2.91 MB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 0 - Forks: 0

dceresoli/qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)

Language: Fortran - Size: 6.9 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 29 - Forks: 11

OpenChrom/openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.

Language: Java - Size: 42.6 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 76 - Forks: 24

deepanshs/mrsimulator

A fast solid-state NMR spectrum simulation and analysis library.

Language: Python - Size: 43.5 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 30 - Forks: 13

cheminfo/nmrium

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

Language: TypeScript - Size: 254 MB - Last synced: about 21 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

bryanhanson/ChemoSpec

R functions for the chemometric analysis of spectra

Language: R - Size: 288 MB - Last synced: 11 days ago - Pushed: 3 months ago - Stars: 55 - Forks: 21

deepanshs/mrinversion

Linear inversion of two-dimensional isotropic-anisotropic NMR correlation spectrum.

Language: Python - Size: 9.24 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 4 - Forks: 1

simongravelle/publication-data

Data from recent publications

Language: Jupyter Notebook - Size: 101 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 2 - Forks: 0

PPKE-Bioinf/consensx.itk.ppke.hu

CoNSEnsX - Complience of NMR-derived Structural Ensembles with Experimental Data

Language: Python - Size: 7.01 MB - Last synced: 13 days ago - Pushed: 13 days ago - Stars: 6 - Forks: 0

r-hyperspec/hyperSpec

hyperSpec: Tools for Spectroscopy (R package)

Language: R - Size: 107 MB - Last synced: 13 days ago - Pushed: 14 days ago - Stars: 12 - Forks: 2

NFDI4Chem/nmrxiv

nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among natural product (NP) researchers by enabling storage, management, sharing and analysis of NMR data.

Language: JavaScript - Size: 316 MB - Last synced: 13 days ago - Pushed: 14 days ago - Stars: 14 - Forks: 4

gbouvignies/ChemEx

ChemEx is an analysis program for chemical exchange detected by NMR.

Language: Python - Size: 48.9 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 26 - Forks: 12

rserial/spinsolveproc

Python library to process Spinsolve experiments

Language: Python - Size: 67.8 MB - Last synced: 16 days ago - Pushed: 17 days ago - Stars: 2 - 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

atfrank/uCS-BME

Framework for Using Unassigned 2D NMR Chemical Shifts to Model RNA Secondary Structure

Language: Jupyter Notebook - Size: 95.1 MB - Last synced: 21 days ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

AndresMateoE/ProcesadoRMN-Mouse

Cods for processing data obtained with NMR-MOUSE of Magritek. Include Inverse Laplace Transform algorithm (FISTA) and plots.

Language: Python - Size: 124 KB - Last synced: 21 days ago - Pushed: 22 days ago - Stars: 0 - Forks: 0

LFB-MRI/MagneticReadoutProcessing

With this lib it is possible to store and further process raw data from magnetometers

Language: SMT - Size: 1.32 GB - Last synced: 28 days ago - Pushed: 28 days ago - Stars: 0 - Forks: 1

miguelarbesu/pulsecalc

A CLI tool for NMR spectroscopists to calculate RF pulse powers, lengths and frequencies

Language: Python - Size: 335 KB - Last synced: about 1 month ago - Pushed: about 2 years ago - Stars: 1 - Forks: 0

timesama/M2-Approach

The software for NMR experiments analysis

Language: Python - Size: 199 KB - Last synced: about 1 month ago - Pushed: about 1 month 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: 480 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 106 - Forks: 22

kev-m/pyCoilGen

Magnetic Field Coil Generator for Python, ported from CoilGen

Language: Python - Size: 6.71 MB - Last synced: 27 days ago - Pushed: about 2 months ago - Stars: 10 - Forks: 5

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

mjirasek/Ring-Current-Model

This script generates a ring current model (RCM) for the given molecule and calculates the induced magnetic field at a specific atoms. This can be than related to the experimental NMR data to deduce ring current susceptibility in units of nA/T.

Language: MATLAB - Size: 15.6 KB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1

ohgo1977/Magritek_NMR_Gadgets

Gadgets for Magritek NMR Spectrometer / Data

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

sametz/nmrsim

A Python library for NMR simulation

Language: Python - Size: 11.3 MB - Last synced: 17 days ago - Pushed: 4 months ago - Stars: 20 - Forks: 5

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

pavel-demin/red-pitaya-notes

Notes on the Red Pitaya Open Source Instrument

Language: Tcl - Size: 10.9 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 309 - Forks: 196

stacs-srg/msp

MSP - Molecular Structure Predictor

Language: JavaScript - Size: 12.3 MB - Last synced: about 2 months ago - Pushed: about 4 years ago - Stars: 1 - Forks: 1

alsinmr/ConferenceExamples

Collection of material from various conferences

Language: Jupyter Notebook - Size: 305 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 1

vrettasm/NapShift

This repository provides a Python implementation of the NapShift program to predict the backbone atoms' chemical shift values, from NMR protein PBD structures, using artificial neural networks.

Language: Python - Size: 2.73 MB - Last synced: 2 months ago - Pushed: 7 months ago - Stars: 2 - Forks: 0

MetaSys-LISBP/IsoSolve Fork of sgsokol/IsoSolve

Integration of isotopic measurements

Language: Python - Size: 1 MB - Last synced: 29 days ago - Pushed: about 3 years ago - Stars: 4 - Forks: 1

MetaSys-LISBP/IsoSolve_notebook

Showcase IsoSolve

Language: HTML - Size: 11.1 MB - Last synced: 29 days ago - Pushed: about 3 years ago - Stars: 3 - Forks: 2

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

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

workflow4metabolomics/tools-metabolomics

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

Language: R - Size: 1.31 GB - Last synced: 26 days ago - Pushed: about 1 month ago - Stars: 23 - Forks: 22

workflow4metabolomics/workflow4metabolomics

Workflow4Metabolomics meta repository

Language: HTML - Size: 12.5 MB - Last synced: 26 days ago - Pushed: over 2 years ago - Stars: 10 - Forks: 4

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

zlcrrrr/DHFR_MD_QMMM

Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics

Language: Shell - Size: 1.34 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

rserial/pyflint

Python implementation of FLINT algorithm for NMR relaxation data.

Language: Jupyter Notebook - Size: 8.51 MB - Last synced: 14 days ago - Pushed: 15 days ago - Stars: 3 - 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

yokochi47/xyza2pipe

The xyza2pipe is a cross conversion environment of NMR spectra

Language: C - Size: 221 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 1 - Forks: 1

py-baudin/epgpy

A user-friendly python library for simulating NMR signals using the Extended Phase Graph (EPG) formalism.

Language: Python - Size: 154 KB - Last synced: about 15 hours ago - Pushed: 1 day ago - Stars: 3 - Forks: 0

glasgowcompbio/pyBatman

A pipeline to infer metabolite concentrations from 1D NMR data using BATMAN (Bayesian AuTomated Metabolite Analyser for NMR)

Language: Jupyter Notebook - Size: 10.1 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 1 - Forks: 2

bio-phys/BioEn

BioEn - Bayesian Inference Of ENsembles

Language: Python - Size: 47.2 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 11 - Forks: 5

deepanshs/mrsimulator-app

A progressive web app for fast, real-time solid-state NMR line-shape simulation.

Language: Python - Size: 1.54 MB - Last synced: 3 months ago - Pushed: about 1 year ago - Stars: 3 - Forks: 3

DYK-Team/Shimming_coil

1D shimming coil design and optimisation algorithm

Language: Python - Size: 409 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 1 - Forks: 1

Coffee4MePlz/NMR_QubitControl

MATLAB Code for Fourier Series Modulation (and optimization) of Radio frequency pulses in NMR Quantum Information Protocols.

Language: MATLAB - Size: 42.2 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

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

CCP-NC/soprano

Soprano - a Python library to crack crystals!

Language: Python - Size: 17.5 MB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 7 - 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

RicardoMBorges/DAFdiscovery

DAFdiscovery is meant to disseminate STOCSY calculation for NP scientists to enable data fusion and discovery of compounds of interest from correlation calculations. The use of .csv files is meant to enable users to use their methods of choice for (MS and/or NMR) data processing.

Language: Jupyter Notebook - Size: 40.6 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 0 - Forks: 0

Bridge12Technologies/pyB12MPS

Python package to control Bridge12 MPS

Language: Python - Size: 5.76 MB - Last synced: 5 months ago - Pushed: 9 months ago - Stars: 1 - Forks: 2

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

spike-project/spike

SPIKE a collaborative development for a FT-spectroscopy processing program.

Language: Jupyter Notebook - Size: 23.3 MB - Last synced: 4 months ago - Pushed: 7 months ago - Stars: 13 - Forks: 7

MetaSys-LISBP/Interact

Analysis of 1D and 2D NMR titration experiments.

Language: Python - Size: 498 KB - Last synced: 29 days ago - Pushed: almost 5 years ago - Stars: 1 - Forks: 1

Yujie-Zhao/Shimming_Coil

1D shimming coil design and optimisation algorithm

Language: Python - Size: 144 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 1 - Forks: 0

ThoHiller/nmr-nucleus

NUCLEUS Matlab tools

Language: MATLAB - Size: 6.82 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 4 - Forks: 2

kaizadp/nmrrr-workflow

general processing script for soil NMR data

Language: R - Size: 43.5 MB - Last synced: 4 months ago - Pushed: about 1 year ago - Stars: 2 - 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

stonefonly/NmrLineGuru

Release Notes for NmrLineGuru: Standalone and User-Friendly GUIs for Fast 1D NMR Lineshape Simulation and Analysis with Multi-State Equilibrium Binding Models. PLEASE SCROLL DOWN TO SEE DOWNLOAD LINKS.

Size: 813 KB - Last synced: 7 months ago - Pushed: about 1 year ago - Stars: 1 - Forks: 1

oserve/PyNMR

Nuclear Magnetic Resonance (NMR) Spectroscopy structural data visualization tools extensions for Pymol

Language: Python - Size: 2.95 MB - Last synced: 7 months ago - Pushed: over 5 years ago - Stars: 1 - Forks: 1

NFDI4Chem/container-topspin

Installation of the Linux version of TopSpin into a CentOS 7.x container. TopSpin is the Bruker software suite for NMR data analysis. This repository does *not* contain any Bruker licensed software.

Language: Shell - Size: 526 KB - Last synced: 7 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

delsuc/PALMA

repository associated with manuscript "PALMA, an improved algorithm for DOSY signal processing"

Language: Jupyter Notebook - Size: 2 MB - Last synced: 7 months ago - Pushed: about 3 years ago - Stars: 6 - Forks: 3

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

PINT-NMR/COMPASS

This software is used for protein backbone resonance assignment from unassigned triple resonance peak lists.

Size: 9.09 MB - Last synced: 7 months ago - Pushed: over 6 years ago - Stars: 1 - Forks: 0

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

kernlab-brandeis/PCS-CPMG

XPLOR-NIH code and test datasets for PCS-CPMG methodology

Language: Python - Size: 32.1 MB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 1 - Forks: 0

kimariyb/nmrpy

A Python library for NMR (Nuclear Magnetic Resonance) calculations

Language: Python - Size: 3.91 KB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 1 - Forks: 0

tuttlelm/nmr_tools

Reads in nmrViewJ xpk lists for CSP analysis in a Jupyter notebook

Language: Jupyter Notebook - Size: 2.46 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

fernandezfran/DFTB_LiSi_amorphous

Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"

Size: 1.08 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 0 - Forks: 0

bazitur/nmr_subtraction

Fiddling with nmr spectra subtraction

Language: Jupyter Notebook - Size: 2.64 MB - Last synced: 8 months ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0

miguelarbesu/nmr_napari

A tool for visualization and analysis of nD NMR data sets using napari and nmrglue

Language: Python - Size: 11.3 MB - Last synced: about 1 month ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

jnagy1/IRtools

MATLAB package of iterative regularization methods and large-scale test problems. This software is described in the paper "IR Tools: A MATLAB Package of Iterative Regularization Methods and Large-Scale Test Problems" that will be published in Numerical Algorithms, 2018.

Language: MATLAB - Size: 285 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 75 - Forks: 26

YanickT/NMR

Simulate and explain some basic concepts of nuclear magnetic resonance (NMR).

Language: Jupyter Notebook - Size: 35.5 MB - Last synced: 8 months ago - Pushed: over 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

genhayes/NMR_Simulations

The excitation, precession, and return to equilibrium of hydrogen nuclei were modelled and used to reconstruct a 1-dimensional object defined by its spatial 𝑇2∗ parameter variation.

Language: Jupyter Notebook - Size: 813 KB - Last synced: 8 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

ohgo1977/ProductOperator_GUI_Python

Python Graphical User Interface for Product Operator Formalism of Spin-1/2 for Nuclear Magnetic Resonance

Language: Python - Size: 751 KB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 0 - Forks: 0

ohgo1977/ProductOperator_Python

Calculation of Product Operator for Nuclear Magnetic Resonance Spectroscopy Using Python

Language: Python - Size: 2.46 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 0 - Forks: 0

bryanhanson/FOSS4Spectroscopy

FOSS Resources for Spectroscopy

Language: JavaScript - Size: 3.84 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 14 - Forks: 4

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

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

ohgo1977/NMR_Education

Educational Materials for Nuclear Magnetic Resonance

Language: MATLAB - Size: 3.76 MB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 0

rashatwi/nmr-dataset

NMR dataset using DFT calculations with a mixed explicit/implicit solvation model

Size: 12.3 MB - Last synced: 10 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

fracpete/jcamp-dx

Reference implemention of the IUPAC JCAMP-DX spectroscopy data standard. Fork of https://sourceforge.net/projects/jcamp-dx/

Language: Java - Size: 2.02 MB - Last synced: 10 months ago - Pushed: over 3 years ago - Stars: 7 - Forks: 7

miguelarbesu/nmrplot

A python tool for plotting NMR spectra

Language: Jupyter Notebook - Size: 509 KB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 4 - Forks: 1

zaid-shekhani/NMR_Chemical_Shift-Automation

Automated NMR Chemical Shift Calculation

Language: Python - Size: 229 KB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 0

varioustoxins/nmrpack

A set of spack tools for installing NMR Software

Language: Python - Size: 736 KB - Last synced: 10 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 2

bdezonia/zorbage-nmr

zorbage-nmr: code for populating NMR file data into zorbage structures for further processing

Language: Java - Size: 110 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

rashatwi/mispr-dataset

Materials property datasets using high-throughput DFT simulations

Size: 916 KB - Last synced: 10 months ago - Pushed: almost 2 years ago - Stars: 3 - Forks: 0

cheminfo-js/spectra-data

Library to deal with spectra (IR, UV, ...), 1D NMR as well as 2D NMR

Language: JavaScript - Size: 48.9 MB - Last synced: 15 days ago - Pushed: about 5 years ago - Stars: 4 - Forks: 0