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    9 repositories

    • molearn

      Public
      protein conformational spaces meet machine learning
      protein-structuremolecular-dynamicsmolecular-modelingmachine-learning
      Python
      •
      GNU General Public License v3.0
      •11•41•0•2•Updated Sep 20, 2024Sep 20, 2024

    • biobox

      Public
      a toolbox for the manipulation, modelling and analysis of molecular structures
      Python
      •
      GNU General Public License v3.0
      •7•23•0•0•Updated May 16, 2024May 16, 2024

    • openmmtorchplugin

      Public
      Torch Integrator plugin for openmm
      SWIG
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Nov 13, 2023Nov 13, 2023

    • molearn_notebook

      Public
      Jupyter notebooks demonstrating molearn usage
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•3•0•0•Updated Jul 13, 2023Jul 13, 2023

    • JabberDock

      Public
      protein docking using a density-based descriptor for atoms charge and dynamics
      Python
      •
      GNU General Public License v3.0
      •8•14•2•0•Updated Nov 17, 2022Nov 17, 2022

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4.9k•0•0•0•Updated May 30, 2022May 30, 2022

    • biobox_notebook

      Public
      A Jupyter notebook demonstrating Biobox main functionalities
      Python
      •1•1•0•0•Updated May 13, 2022May 13, 2022

    • python4science

      Public
      Jupyter Notebooks of a beginner's course to Python
      Jupyter Notebook
      •1•1•0•0•Updated Dec 2, 2021Dec 2, 2021

    • POW

      Public
      Parallel Optimization Workbench
      Python
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated Jul 18, 2013Jul 18, 2013