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    8 repositories

    • RetroTRAE

      Public
      Retrosynthetic prediction with Atom Environments
      Python
      •
      Other
      •8•37•2•0•Updated May 30, 2023May 30, 2023

    • MolForge

      Public
      Jupyter Notebook
      •
      Other
      •3•18•3•0•Updated May 30, 2023May 30, 2023

    • dgl-lifesci

      Public
      Python package for graph neural networks in chemistry and biology
      Python
      •
      Apache License 2.0
      •149•0•0•0•Updated Oct 10, 2022Oct 10, 2022

    • adaptiveumbrella

      Public
      Adaptive umbrella sampling in Python
      Python
      •
      Creative Commons Zero v1.0 Universal
      •4•0•0•0•Updated Jul 12, 2022Jul 12, 2022

    • yank_tutorial

      Public
      0•0•0•0•Updated Oct 7, 2020Oct 7, 2020

    • AMBER-Umbrella_COM_restraint_tutorial

      Public
      Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
      Python
      •25•0•0•0•Updated May 13, 2020May 13, 2020

    • smina

      Public
      C++
      •
      Apache License 2.0
      •37•0•0•0•Updated Nov 18, 2018Nov 18, 2018

    • openmm-pulling

      Public
      Pulling Simulation and Smoothing
      Python
      •2•0•0•0•Updated Apr 3, 2013Apr 3, 2013