task-file-io

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

The Chemistry Development Kit

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

A Python library for structural cheminformatics

Official git repository for Biopython (originally converted from CVS)

macromolecular crystallography library and utilities

The modern C++ library for sequence analysis. Contains version 3 of the library and API docs.

Some useful RDKit functions

A comprehensive library for computational molecular biology

bedtools - the swiss army knife for genome arithmetic

Source code for molecular graphics program UCSF ChimeraX

Molecular Processing Made Easy.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Parsers and algorithms for computational chemistry logfiles

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

PDBFixer fixes problems in PDB files

Annotated data.

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

ChEMBL database structure pipelines

Web-based molecule sketcher