task-structure-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

A Python library for structural cheminformatics

The Chemistry Development Kit

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

A comprehensive library for computational molecular biology

Official git repository for Biopython (originally converted from CVS)

Protein and nucleic acid validation service

Source code for molecular graphics program UCSF ChimeraX

Application to assign secondary structure to proteins

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

Working with molecular structures in pandas DataFrames

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.

📐 Symmetry-corrected RMSD in Python

macromolecular crystallography library and utilities

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.

An open library for the analysis of molecular dynamics trajectories

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Universal cheminformatics toolkit, utilities and database search tools