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    54 repositories

    • type-hints-pydantic-tutorial

      Public
      A hands-on tutorial on Python type hints, dataclasses, and pydantic.
      Jupyter Notebook
      •
      Other
      •0•4•0•0•Updated Mar 18, 2026Mar 18, 2026

    • python-scripting-book

      Public
      Jupyter Notebook
      •
      Other
      •0•0•0•0•Updated Mar 18, 2026Mar 18, 2026

    • python-scripting-experimental

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Mar 18, 2026Mar 18, 2026

    • oop_and_design_patterns

      Public
      Python
      •
      Other
      •3•7•0•0•Updated Mar 18, 2026Mar 18, 2026

    • python-package-best-practices

      Public
      Hands-on workshop showing good software development practices to create a Python package.
      pythonbest-practicescookiecutter
      pythonbest-practicescookiecutterlessonsmolssi-best-practices
      Python
      •
      Other
      •34•43•0•1•Updated Mar 18, 2026Mar 18, 2026

    • python-data-science-chemistry

      Public
      Jupyter Notebook
      •
      Other
      •4•5•0•1•Updated Mar 18, 2026Mar 18, 2026

    • jupyter-book

      Public template
      A starting Jupyter book for MolSSI tutorials
      CSS
      •
      Other
      •1•0•0•0•Updated Mar 18, 2026Mar 18, 2026

    • python-scripting-biochemistry

      Public
      Jupyter Notebook
      •
      Other
      •13•8•0•1•Updated Mar 18, 2026Mar 18, 2026

    • python-visualization

      Public
      Under development - python visualization tutorial/workshop
      Jupyter Notebook
      •
      Other
      •3•4•0•0•Updated Mar 18, 2026Mar 18, 2026

    • gpu_programming_beginner

      Public
      Fundamentals of heterogeneous parallel programming with CUDA C/C++ at the beginner level.
      gpu-accelerationcuda-toolkitnvidia-cuda
      gpu-accelerationcuda-toolkitnvidia-cudanvidia-gpugpu-programminggpu-profilercuda-programming
      Python
      •
      Other
      •2•11•0•0•Updated Mar 18, 2026Mar 18, 2026

    • julia-introduction

      Public
      Introduction to Julia - from https://github.com/JuliaMolSim/MolSSI_workshop - under construction!
      Jupyter Notebook
      •
      Other
      •0•5•1•0•Updated Mar 18, 2026Mar 18, 2026

    • parallel-programming

      Public
      Python
      •
      Other
      •23•16•0•0•Updated Mar 18, 2026Mar 18, 2026

    • molssi-education.github.io

      Public
      http://molssi-education.github.io
      SCSS
      •3•3•0•3•Updated Mar 18, 2026Mar 18, 2026

    • intro-to-quantum-chemistry

      Public
      Resources for the MolSSI Introduction to Quantum Simulation course
      Jupyter Notebook
      •0•1•0•0•Updated Oct 22, 2025Oct 22, 2025

    • periodic-table

      Public
      JavaScript
      •226•12•61•103•Updated Jul 22, 2025Jul 22, 2025

    • MERCURY2025

      Public
      Notebooks for the workshop at MERCURY 2025
      Jupyter Notebook
      •0•0•0•0•Updated Jul 22, 2025Jul 22, 2025

    • ML-halfday

      Public
      Notebook for a 3 hour machine learning workshop that starts with building a data set in RDKit
      Jupyter Notebook
      •1•1•0•0•Updated Jul 1, 2025Jul 1, 2025

    • iqb-2025

      Public
      This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaboration with the RCSB Prote…
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •31•92•0•1•Updated Jun 3, 2025Jun 3, 2025

    • sermacs-2024

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•0•0•Updated Oct 22, 2024Oct 22, 2024

    • molssicheminfo

      Public
      Jupyter Notebook
      •4•7•0•0•Updated Aug 11, 2024Aug 11, 2024

    • bcce-2024

      Public
      Training resources for the ML workshop at BCCE 2024
      Jupyter Notebook
      •2•2•0•0•Updated Aug 2, 2024Aug 2, 2024

    • PREC_codespace

      Public
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jul 24, 2024Jul 24, 2024

    • molssi-cheminformatics

      Public
      Jupyter Notebook
      •
      MIT License
      •6•13•0•0•Updated Jul 15, 2024Jul 15, 2024

    • python_scripting_cms

      Public
      Python Data and Scripting course for computational chemists
      Python
      •
      Other
      •35•88•3•3•Updated Jun 30, 2024Jun 30, 2024

    • gpu_programming_intermediate

      Public
      Python
      •
      Other
      •2•1•0•0•Updated Jun 12, 2024Jun 12, 2024

    • molecool

      Public
      A reference repository for the MolSSI Best Practices Workshop.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•0•0•0•Updated Apr 16, 2024Apr 16, 2024

    • python-best-practices-container

      Public
      Dockerfile
      •0•0•1•0•Updated Jan 4, 2024Jan 4, 2024

    • python-experimental-chem

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Nov 3, 2023Nov 3, 2023

    • acs-2023-notebooks

      Public
      Jupyter Notebook
      •
      MIT License
      •13•9•0•0•Updated Oct 22, 2023Oct 22, 2023

    • mm-tools

      Public
      Python
      •
      Other
      •9•2•0•0•Updated Sep 13, 2023Sep 13, 2023
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