task-structure-analysis

A comprehensive library for computational molecular biology

Protein and nucleic acid validation service

Powerful, efficient particle trajectory analysis in scientific Python.

A Python library for structural cheminformatics

The Chemistry Development Kit

Official git repository for Biopython (originally converted from CVS)

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.

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

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

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

Application to assign secondary structure to proteins

Source code for molecular graphics program UCSF ChimeraX

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