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.

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License

BSD License

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Additional Project Details

Operating Systems

Linux, BSD, Windows

Intended Audience

Science/Research, Advanced End Users, Developers

Programming Language

Python, C++, Java

Database Environment

PostgreSQL (pgsql)

Related Categories

Python Molecular Science Software, Python Chemistry Software, C++ Molecular Science Software, C++ Chemistry Software, Java Molecular Science Software, Java Chemistry Software

Registered

2006-02-16