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@genesistherapeutics Genesis Molecular AI

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    15 repositories

    • folddisco

      Public
      Fast indexing and search of discontinuous motifs in protein structures
      Rust
      •
      GNU General Public License v3.0
      •17•0•0•0•Updated Apr 14, 2026Apr 14, 2026

    • pytorch

      Public
      Tensors and Dynamic neural networks in Python with strong GPU acceleration
      Python
      •
      Other
      •28k•0•0•0•Updated Apr 6, 2026Apr 6, 2026

    • tmd

      Public
      Python
      •
      Other
      •4•0•0•1•Updated Apr 3, 2026Apr 3, 2026

    • HCIE

      Public
      Python
      •
      MIT License
      •4•0•0•0•Updated Mar 27, 2026Mar 27, 2026

    • CENSO

      Public
      CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
      Python
      •
      GNU Lesser General Public License v3.0
      •17•0•0•0•Updated Feb 6, 2026Feb 6, 2026

    • openff-bespokefit

      Public
      Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
      Python
      •
      MIT License
      •13•0•0•0•Updated Jan 22, 2026Jan 22, 2026

    • pairmixer

      Public
      Python
      •
      MIT License
      •2•25•1•0•Updated Dec 6, 2025Dec 6, 2025

    • molstar

      Public
      Molstar with modifications
      TypeScript
      •
      MIT License
      •237•0•0•0•Updated Sep 9, 2025Sep 9, 2025

    • grand

      Public
      A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
      Python
      •
      MIT License
      •21•0•0•0•Updated Aug 30, 2024Aug 30, 2024

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •601•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
      •290•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
      •74•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
      •85•0•0•0•Updated Jan 16, 2024Jan 16, 2024

    • latent-class-analysis

      Public
      LCA implementation for python
      Jupyter Notebook
      •
      MIT License
      •12•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
      •197•0•0•0•Updated Sep 12, 2022Sep 12, 2022
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