RDKit

A collection of cheminformatics and machine-learning software written in C++ and Python.

NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit

The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java.

Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.