The Open Free Energy toolkit
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Updated
Jul 29, 2026 - Python
The Open Free Energy toolkit
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Python implementation of the multistate Bennett acceptance ratio (MBAR)
Experiments with expanded ensembles to explore chemical space
A comprehensive library for computational molecular biology
Computational Crystallography Toolbox
A Python Package for Protein Dynamics Analysis
scikit-bio: a community-driven Python library for bioinformatics, providing versatile data structures, algorithms and educational resources.
Official git repository for Biopython (originally converted from CVS)
🚂 Python API for Emma's Markov Model Algorithms 🚂
🏗️ Statistical models for biomolecular dynamics 🏗️
Single-cell analysis in Python. Scales to >100M cells.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An open library for the analysis of molecular dynamics trajectories
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