Official git repository for Biopython (originally converted from CVS)

A comprehensive library for computational molecular biology

A Python library for structural cheminformatics

The Chemistry Development Kit

Powerful, efficient particle trajectory analysis in scientific Python.

Protein and nucleic acid validation service

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

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Biomolecular simulation trajectory/data analysis.

Application to assign secondary structure to proteins

Source code for molecular graphics program UCSF ChimeraX

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.

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

Working with molecular structures in pandas DataFrames

📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.

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