task-file-io

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

Official git repository for Biopython (originally converted from CVS)

A project (and object) for storing, manipulating, and converting molecular mechanics data.

A Python library for structural cheminformatics

A comprehensive library for computational molecular biology

Molecular Processing Made Easy.

Parsers and algorithms for computational chemistry logfiles

Source code for molecular graphics program UCSF ChimeraX

Periodic table, physical constants, and molecule parsing for quantum chemistry.

PDBFixer fixes problems in PDB files

Annotated data.

ChEMBL database structure pipelines

MoleculeKit: Your favorite molecule manipulation kit

Molecule Validation and Standardization

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.

Computational Crystallography Toolbox

Parameter/topology editor and molecular simulator

Working with molecular structures in pandas DataFrames

Python wrapper for the PubChem PUG REST API.

scikit-bio: a community-driven Python library for bioinformatics, providing versatile data structures, algorithms and educational resources.