openbabel

Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)

Universal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia

Molecule validation and standardization based on [RDKit](http://www.rdkit.org/).

A package for accessing data from the NIST webbook...