RDKit is a cheminformatics toolkit that helps users work with molecular structures, chemical data, and machine-learning workflows.
Written primarily in C++ with extensive Python support, it provides core data structures and algorithms for chemical informatics, along with functionality for molecular manipulation, descriptor calculation, fingerprint generation, and database integration. The project is widely used in research and industrial settings where developers and scientists need programmable tools for chemistry-focused analysis.
This is free and open source software.
Key Features
- Provides cheminformatics data structures and algorithms implemented in C++.
- Includes Python 3 wrappers for scripting, analysis, and workflow development.
- Supports 2D and 3D molecular operations.
- Generates molecular descriptors and fingerprints for machine-learning tasks.
- Offers a PostgreSQL cartridge for substructure and similarity searches.
- Includes Java, C#, JavaScript, and CFFI wrappers for selected functionality.
- Provides KNIME integration and community-contributed extensions.
Website: github.com/rdkit/rdkit
Support:
Developer: Greg Landrum, RDKit contributors
License: BSD 3-Clause License
RDKit is written in HTML and C++. Learn HTML with our recommended free books and free tutorials. Learn C++ with our recommended free books and free tutorials.
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