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    9 repositories

    • grand

      Public
      A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
      Python
      •
      MIT License
      •19•0•0•0•Updated Aug 30, 2024Aug 30, 2024

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •533•0•0•0•Updated Mar 28, 2024Mar 28, 2024

    • mdtraj

      Public
      An open library for the analysis of molecular dynamics trajectories
      C
      •
      GNU Lesser General Public License v2.1
      •283•0•0•0•Updated Mar 11, 2024Mar 11, 2024

    • pmx

      Public
      Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
      Python
      •
      GNU Lesser General Public License v3.0
      •69•0•0•0•Updated Feb 9, 2024Feb 9, 2024

    • QCEngine

      Public
      Quantum chemistry program executor and IO standardizer (QCSchema).
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •82•0•0•0•Updated Jan 16, 2024Jan 16, 2024

    • molstar

      Public
      Molstar with modifications
      TypeScript
      •
      MIT License
      •159•0•0•0•Updated Apr 24, 2023Apr 24, 2023

    • latent-class-analysis

      Public
      LCA implementation for python
      Jupyter Notebook
      •
      MIT License
      •10•0•0•0•Updated Feb 7, 2023Feb 7, 2023

    • paper-jtnn

      Public
      Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
      Python
      •
      MIT License
      •189•0•0•0•Updated Sep 12, 2022Sep 12, 2022

    • tensorboard

      Public
      TensorFlow's Visualization Toolkit
      TypeScript
      •
      Apache License 2.0
      •1.7k•0•0•0•Updated Mar 31, 2021Mar 31, 2021