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Joan Francesc Gilabert's Projects

adaptivepele icon adaptivepele

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

drug_learning icon drug_learning

Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI

intro-to-dl icon intro-to-dl

Resources for "Introduction to Deep Learning" course.

mdtraj icon mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

mn_bash_runners icon mn_bash_runners

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

msm_pele icon msm_pele

Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies

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