RDKit
A collection of cheminformatics and machine-learning software for molecular informatics, written in C++ with Python wrappers.
What is RDKit?
RDKit is an open-source cheminformatics and machine-learning software library written primarily in C++ with Python bindings. It provides tools for molecular informatics, including 2D/3D molecular operations, chemical descriptor calculation, fingerprint generation, and database integration. The project solves the need for a performant, extensible toolkit that supports both research and production applications in chemical data analysis.
Cheminformatics researchers, computational chemists, bioinformatics developers, and data scientists working with molecular data who need robust libraries for chemical structure manipulation and machine-learning feature generation.
Developers choose RDKit for its high-performance C++ core, comprehensive feature set for cheminformatics, business-friendly BSD license, and extensive language bindings that enable integration into diverse scientific workflows. Its active community and regular user group meetings provide strong support and continuous development.
Overview
The official sources for the RDKit library
Use Cases
Best For
- Generating molecular descriptors and fingerprints for machine-learning models in drug discovery
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