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1. MolSSI-Education/python-package-best-practices MolSSI-Education/python-package-best-practices Public

   Hands-on workshop showing good software development practices to create a Python package.

   Python 46 34

2. mdtraj/mdtraj mdtraj/mdtraj Public

   An open library for the analysis of molecular dynamics trajectories

   Python 745 307

3. Descriptor-Libraries/descriptor-libraries-framework Descriptor-Libraries/descriptor-libraries-framework Public

   A docker application for molecular libraries

   JavaScript 5 3

4. WelbornGroup/ELECTRIC WelbornGroup/ELECTRIC Public

   ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code.

   Arc 9 4

5. MolSSI-Education/iqb-2025 MolSSI-Education/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 Protein Data Bank.

   Jupyter Notebook 94 34

6. MolSSI/cookiecutter-cms MolSSI/cookiecutter-cms Public

   Python-centric Cookiecutter for Molecular Computational Chemistry Packages

   Python 467 93