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Greg Landrum
2015-04-29 08:27:39 +02:00
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[RDKit](https://github.com/rdkit/rdkit) is a collection of cheminformatics and machine-learning software written in C++ and Python.
* [BSD license](https://github.com/rdkit/rdkit/blob/master/license.txt)
* [BSD license](https://github.com/rdkit/rdkit/blob/master/license.txt) - a business friendly license for open source
* Core data structures and algorithms in C++
* [Python (2.x and 3.x) wrapper](http://www.rdkit.org/docs/GettingStartedInPython.html) generated using Boost.Python
* Java and C# wrappers generated with SWIG
* 2D and 3D molecular operations
* [Descriptor](http://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-descriptors) and [Fingerprint](http://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-fingerprints) generation for machine learning
* Molecular database [cartridge](http://www.rdkit.org/docs/Cartridge.html) for PostgreSQL
* Molecular database [cartridge](http://www.rdkit.org/docs/Cartridge.html) for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
* Cheminformatics nodes for [KNIME](http://tech.knime.org/community/rdkit)
* [Contrib](https://github.com/rdkit/rdkit/tree/master/Contrib) folder with useful software harnessing the power of RDKit
* [Contrib](https://github.com/rdkit/rdkit/tree/master/Contrib) folder with useful community-contributed software harnessing the power of the RDKit
## Web presence