RDKit is a cheminformatics toolkit for working with molecular structures and chemical data.
Written primarily in C++ with extensive Python support, it provides data structures and algorithms for molecular manipulation, descriptor calculation, fingerprint generation, chemical searching and machine-learning workflows.
RDKit also supports 2D and 3D molecular operations, conformer generation, stereochemistry, reactions and database integration. Its PostgreSQL cartridge supports chemical structure storage and searching, while additional bindings and integrations make the toolkit accessible from several programming environments.
This is free and open source software.
Key Features
- Provides cheminformatics data structures and algorithms implemented primarily in C++.
- Includes extensive Python bindings for scripting, analysis and workflow development.
- Supports 2D and 3D molecular operations and conformer generation.
- Generates molecular descriptors and fingerprints for similarity analysis and machine learning.
- Performs substructure, similarity and synthon-space searches.
- Handles stereochemistry, chemical reactions and molecular transformations.
- Offers a PostgreSQL cartridge for molecular storage, indexing and chemical 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.
Related Software
| Cheminformatics Tools | |
|---|---|
| RDKit | Toolkit for molecular analysis, manipulation and machine learning |
| Open Babel | Chemical toolbox for converting, searching and analysing molecular data |
| Indigo | Cheminformatics toolkit for molecular structures, reactions and searching |
| CDK | Java toolkit for cheminformatics, molecular modelling and data analysis |
Read our verdict in the software roundup.
 LinuxLinks helps you discover the best free and open source software for Linux. Explore our extensive collection of recommended applications, including alternatives to popular proprietary software.We also publish software reviews, Linux tutorials, hardware reviews, free programming books and articles covering the wider open source community. Browse our Linux resources to discover more. Know a useful free and open source Linux application we haven't covered? Suggest a program for inclusion. Has your software been featured on LinuxLinks? Display one of our Featured on LinuxLinks badges on your website or GitHub README. |
Please read our Comment Policy before commenting.