task-structure-analysis

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

Official git repository for Biopython (originally converted from CVS)

The Chemistry Development Kit

A Python library for structural cheminformatics

Protein and nucleic acid validation service

Powerful, efficient particle trajectory analysis in scientific Python.

A comprehensive library for computational molecular biology

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

Working with molecular structures in pandas DataFrames

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.

📐 Symmetry-corrected RMSD in Python

macromolecular crystallography library and utilities

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

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.