Acellera/moleculekit

Molecular Processing Made Easy.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

The official sources for the RDKit library

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Open Drug Discovery Toolkit

Working with molecular structures in pandas DataFrames

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Parameter/topology editor and molecular simulator