Official git repository for Biopython (originally converted from CVS)
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Updated
Jul 28, 2026 - Python
Official git repository for Biopython (originally converted from CVS)
A comprehensive library for computational molecular biology
A package to identify matched molecular pairs and use them to predict property changes.
Working with molecular structures in pandas DataFrames
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Computational Crystallography Toolbox
📐 Symmetry-corrected RMSD in Python
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An open library for the analysis of molecular dynamics trajectories
Open source library to work with molecular systems
A Python Package for Protein Dynamics Analysis
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