Official git repository for Biopython (originally converted from CVS)

A comprehensive library for computational molecular biology

A Python library for structural cheminformatics

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

A dependency-free cross-platform swiss army knife for PDB files.

Source code for molecular graphics program UCSF ChimeraX

📐 Symmetry-corrected RMSD in Python

Working with molecular structures in pandas DataFrames

Computational Crystallography Toolbox

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.

Plausibility checks for generated molecule poses.

An open library for the analysis of molecular dynamics trajectories

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A Python Package for Protein Dynamics Analysis

Open source library to work with molecular systems