GitHub topics: nmr-data
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: 172 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 4 - Forks: 3
NMRTeamTBI/MultiNMRFit
MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra
Language: Python - Size: 20.2 MB - Last synced at: 15 days ago - Pushed at: 16 days ago - Stars: 2 - Forks: 0
spectrochempy/spectrochempy
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Language: Python - Size: 597 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 143 - Forks: 26
taubineau/NMRFetch
NMRFetch is a lab-made python based tool to retrieve NMR data in the Bruker root tree
Size: 34.9 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
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 researchers by enabling storage, management, sharing and analysis of NMR data.
Language: JavaScript - Size: 314 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 17 - Forks: 5
MetallerTM/klassez
A package for the management of NMR data
Language: Python - Size: 14.2 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
WaymentSteeleLab/Dyna-1
Model for predicting micro-millisecond motions from protein sequence and/or structure
Language: Jupyter Notebook - Size: 12.7 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 1
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: 3 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
mauriciomafra-103/Petrophysics
Petrophysic is a Python library developed to assist in the processing of Nuclear Magnetic Resonance (NMR) data, obtaining parameters such as porosity, T2 components, and permeability, as well as providing tools for data visualization. This project is part of a postgraduate work and aims to provide efficient tools for relaxation data analysis.
Language: Python - Size: 338 KB - Last synced at: 4 months ago - Pushed at: 4 months 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 at: 2 months ago - Pushed at: about 4 years ago - Stars: 33 - Forks: 10
MetaSys-LISBP/KinetX
Supplementary code of Cox et al., 2019
Language: Python - Size: 16.6 KB - Last synced at: about 1 year ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 1
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
rserial/pyflint
Python implementation of FLINT algorithm for NMR relaxation data.
Language: Jupyter Notebook - Size: 8.51 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0
salvadorblasco/gems
Home to the GEneral Microspeciation Solver
Language: Python - Size: 1.37 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - 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 at: about 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 2
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: 2 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1
MetaSys-LISBP/Interact
Analysis of 1D and 2D NMR titration experiments.
Language: Python - Size: 498 KB - Last synced at: about 1 year ago - Pushed at: about 6 years ago - Stars: 1 - Forks: 1
geekysuavo/hx
A dalliance with C++17 TMP for NMR processing
Language: C++ - Size: 92.8 KB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 2 - 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: about 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
Anantha-Rao12/NMR-ML4SCI-GSOC21
Google Summer of Code (GSoC) 2021 project weekly updates.
Language: Jupyter Notebook - Size: 14.4 MB - Last synced at: over 2 years ago - Pushed at: almost 4 years 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 at: over 1 year ago - Pushed at: over 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: 11 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1
