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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.
python best-practices cookiecutter
python best-practices cookiecutter lessons molssi-best-practices
Python
•
Other
•34•43•0•1•Updated Mar 18, 2026Mar 18, 2026
python-data-science-chemistry
Public
Jupyter Notebook
•
Other
•4•6•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-acceleration cuda-toolkit nvidia-cuda
gpu-acceleration cuda-toolkit nvidia-cuda nvidia-gpu gpu-programming gpu-profiler cuda-programming
Python
•
Other
•2•12•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•91•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
•5•13•0•0•Updated Jul 15, 2024Jul 15, 2024
python_scripting_cms
Public
Python Data and Scripting course for computational chemists
Python
•
Other
•35•89•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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MolSSI Education

All

All

54 repositories

type-hints-pydantic-tutorial

python-scripting-book

python-scripting-experimental

oop_and_design_patterns

python-package-best-practices

python-data-science-chemistry

jupyter-book

python-scripting-biochemistry

python-visualization

gpu_programming_beginner

julia-introduction

parallel-programming

molssi-education.github.io

intro-to-quantum-chemistry

periodic-table

MERCURY2025

ML-halfday

iqb-2025

sermacs-2024

molssicheminfo

bcce-2024

PREC_codespace

molssi-cheminformatics

python_scripting_cms

gpu_programming_intermediate

molecool

python-best-practices-container

python-experimental-chem

acs-2023-notebooks

mm-tools

All

All

Repositories list

54 repositories