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molecular-sciences

Here are 3 public repositories matching this topic...

MolSSI / cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cookiecutter pytest computational-chemistry python-packages conda-environment conda-forge github-actions molecular-sciences

Updated Dec 15, 2025
Python

dupuislab / PyCD

Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems

python kinetic-monte-carlo computational-chemistry molecular-simulation molecular-sciences pycd

Updated Apr 1, 2021
Python

michaelgermini / ecosolv-intelligent-solvent-prediction

🌍 EcoSolvE — Intelligent Solvent Prediction and Optimization Platform

python data-science machine-learning chemistry chemical-engineering chemistry-solver pharmaceuticals molecular-sciences 3d-molecular solvent-optimization green-chemistry

Updated Aug 20, 2025
Python

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