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adaptivepele

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

ahatool-container

asitedesign-container

biobb_ahatool

biobb_asitedesign

biobb_bioml

brewpitopes

Set of tools to manage epitope prediction results from linear and structural origin and to integrate a pipeline of prioritization filters.

eapm-plugins

foxizyme-workshop

frag_pele

FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

fresco-plugins

hmmer-container

horus

Frontend for downloading Horus

immunoinformatics-plugin

lib_prep

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

ml-training

mn_bash_runners

A collection of bash files to launch jobs in different MareNostrum clusters

mon-mhc

Mon-MHC, a predictor of the MHC-I-peptide binding affinity.

netcleave

pele_platform-container

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling