Skip to content

@NMRbox NMRbox

Change the repository type filter

All

    Repositories list

    46 repositories

    • sifbuilder

      Public
      Build Apptainer sifs using data from YAML file
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 11, 2024Dec 11, 2024

    • htcondor-tutorial

      Public
      An introduction to using HTCondor on NMRbox
      MIT License
      •2•0•0•0•Updated Dec 11, 2024Dec 11, 2024

    • alphafold_fuse_debian

      Public
      Used to access the full AlphaFold in a convenient manner (debian packaging)
      Python
      •0•0•0•0•Updated Dec 4, 2024Dec 4, 2024

    • nmrstar_xml

      Public
      Convert NMRSTAR to XML
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 21, 2024Nov 21, 2024

    • MINOTAUR

      Public
      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.
      C
      •
      BSD 2-Clause "Simplified" License
      •3•0•0•0•Updated Nov 5, 2024Nov 5, 2024

    • NEF-Pipelines

      Public
      Nef tools
      Python
      •
      GNU Lesser General Public License v2.1
      •1•0•0•0•Updated Oct 4, 2024Oct 4, 2024

    • FID-Net

      Public
      Deep Neural Networks for Analysing NMR time domain data
      Python
      •
      MIT License
      •6•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • htcondor

      Public
      HTCondor source repository, formerly the Condor Project
      C++
      •
      Apache License 2.0
      •175•0•0•0•Updated Jul 31, 2024Jul 31, 2024

    • PyINETA

      Public
      python implementation of the INETA algorithm to analyze and identify metabolites in an INADEQUATE NMR spectrum.
      Python
      •
      MIT License
      •1•0•0•0•Updated Jul 2, 2024Jul 2, 2024

    • Spinach

      Public
      A spin dynamics simulation package that covers the whole of magnetic resonance spectroscopy and imaging.
      MATLAB
      •
      MIT License
      •4•0•0•0•Updated May 28, 2024May 28, 2024

    • alphafold_singularity

      Public
      Python
      •14•1•0•1•Updated May 16, 2024May 16, 2024

    • gamma

      Public
      GAMMA C++ and PyGAMMA wrapped code packages
      C++
      •
      Other
      •5•0•0•0•Updated Apr 19, 2024Apr 19, 2024

    • condor_configuration

      Public
      Description of condor installation on NMRbox
      MIT License
      •0•0•0•0•Updated Feb 5, 2024Feb 5, 2024

    • gmx_MMPBSA

      Public
      gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
      Python
      •
      GNU General Public License v3.0
      •68•0•0•0•Updated Sep 28, 2023Sep 28, 2023

    • jobsub_lite

      Public
      jobsub_lite is a wrapper for HTCondor job submission
      Python
      •7•0•0•0•Updated Jul 13, 2023Jul 13, 2023

    • cing-nmrbox

      Public
      Automated Validation of NMR Structures
      Pascal
      •4•0•0•0•Updated Jun 19, 2023Jun 19, 2023

    • RcloneBrowser

      Public
      Simple cross platform GUI for rclone. Supports macOS, GNU/Linux, BSD family and Windows.
      C++
      •
      MIT License
      •421•0•0•0•Updated Feb 21, 2023Feb 21, 2023

    • slacklogger

      Public
      This package provides a logging.Handler that will send message to a slack channel
      Python
      •
      Other
      •0•1•0•0•Updated Feb 17, 2023Feb 17, 2023

    • nvidia_stats

      Public
      Wrapper to record nvidia GPU stats
      MIT License
      •0•0•0•0•Updated Feb 15, 2023Feb 15, 2023

    • SAND

      Public
      NMRbox
      MATLAB
      •
      MIT License
      •2•0•0•0•Updated Feb 12, 2023Feb 12, 2023

    • argparser_adapter

      Public
      Python
      •
      Other
      •0•0•0•0•Updated Feb 9, 2023Feb 9, 2023

    • periodic

      Public
      periodic is a python API for the periodic table.
      Python
      •16•0•0•0•Updated Jan 28, 2023Jan 28, 2023

    • Periodic-Table-JSON

      Public
      A json of the entire periodic table.
      Python
      •
      Other
      •286•0•0•0•Updated Jan 28, 2023Jan 28, 2023

    • python-o365

      Public
      A simple python library to interact with Microsoft Graph and Office 365 API
      Python
      •
      Apache License 2.0
      •424•0•0•0•Updated Jan 25, 2023Jan 25, 2023

    • pyBatman

      Public
      A pipeline to infer metabolite concentrations from 1D NMR data using BATMAN (Bayesian AuTomated Metabolite Analyser for NMR)
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Jan 24, 2023Jan 24, 2023

    • InterMol

      Public
      Conversion tool for molecular simulations
      Python
      •
      MIT License
      •55•0•0•0•Updated Jan 3, 2023Jan 3, 2023

    • Fesp

      Public
      Filament end and single particle picker
      Python
      •1•0•0•0•Updated Dec 5, 2022Dec 5, 2022

    • relion

      Public
      Image-processing software for cryo-electron microscopy
      C++
      •
      Other
      •203•0•0•0•Updated Jun 29, 2022Jun 29, 2022

    • CSpred

      Public
      UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.
      Jupyter Notebook
      •8•0•0•0•Updated Jul 29, 2021Jul 29, 2021

    • compass

      Public
      COMPASS - Comparative, Objective Measurement of Protein Architectures by Scoring Shifts
      Python
      •1•0•0•0•Updated Jun 14, 2021Jun 14, 2021