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alphacharges

alphafold-cv-test

anncolvar

Collective variables by artificial neural networks

aplcms

fork of https://github.com/tianwei-yu/apLCMS

asmsa

auranofin-eval

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

cesnet-galaxy

chicken-and-egg

cryo-em-docs

deepei

Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks

esparinem-linreduce

essential-dynamics-tools

Simple tools to compute and compare essential dynamics of proteins

fragmass

simple wrapper over rcdk::generate.formula -- generate candidate exact massess for a nominal mass

galaxytools

Set of Galaxy tool wrappers developed at RECETOX

gc-derivatization

gc-ms_bart

gdi-starter-kit-galaxy

gorta-roi

gromacs-afcv-eval

gromacs-hub

gromacs-plumed-docker

gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).

jupyterhub-gmx

metacentrum-user-docs

MetaCentrum - user documentation for grid services

metadynminer.py

Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package for R.

ms-piskvorky

parmtsnecv

Parametric tSNE collective variable