Official git repository for Biopython (originally converted from CVS)

Powerful, efficient particle trajectory analysis in scientific Python.

A comprehensive library for computational molecular biology

The Chemistry Development Kit

A package to identify matched molecular pairs and use them to predict property changes.

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

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

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

Universal cheminformatics toolkit, utilities and database search tools

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

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

The official sources for the RDKit library