Pinned Repositories
alphafold-cv-test
anncolvar
Collective variables by artificial neural networks
apLCMS
fork of https://github.com/tianwei-yu/apLCMS
ASMSA
binder-demo1
Simple tutorial example of binder enabled demo with trivial calcuation
binder-demo2
More complex tutorial example of binder enabled repo based on NVidia NGC image
binder-test-1
chicken-and-egg
gromacs-plumed-docker
pdb-chain-clustering
Fast Indexed Search of Similar Protein Chains in PDB
ljocha's Repositories
ljocha/gromacs-plumed-docker
ljocha/ASMSA
ljocha/chicken-and-egg
ljocha/jupyterhub-gmx
ljocha/sitsem23
ljocha/AlphaCharges
ljocha/ansible-rabbitmq
ljocha/auranofin-eval
ljocha/CESNET-galaxy
ljocha/deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
ljocha/europen2024
ljocha/galaxy
Data intensive science for everyone.
ljocha/gc-derivatization
ljocha/gc-ms_bart
ljocha/gdi-starter-kit-galaxy
ljocha/gromacs-hub
ljocha/GromacsWrapper
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
ljocha/metacentrum-user-docs
MetaCentrum - user documentation for grid services
ljocha/metadynminer.py
Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package for R.
ljocha/parmtSNEcv
Parametric tSNE collective variable
ljocha/plumed2
Development version of plumed 2
ljocha/pmcvff
ljocha/QCxMS
Quantum mechanic mass spectrometry calculation program
ljocha/rassp-public
Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RASSP)
ljocha/recetox-aplcms
This is a custom fork of apLCMS containing adaptations for large scale studies.
ljocha/simplesmiles
ljocha/sitola2023_hp
ljocha/sitsem21
ljocha/teply_unor
ljocha/usegalaxy