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# RDKit
[](https://travis-ci.com/rdkit/rdkit)
[](http://rdkit.readthedocs.org/en/latest/)
[](https://zenodo.org/badge/latestdoi/10009991)
[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) - 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 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 community-contributed software harnessing the power of the RDKit
## Web presence
* [RDKit web page](https://github.com/rdkit/rdkit)
* [Blog](https://rdkit.blogspot.com)
* [Documentation](http://www.rdkit.org/docs/index.html) also
available at [ReadTheDocs](http://rdkit.readthedocs.org/en/latest/)
#### Code
* [GitHub code](https://github.com/rdkit) and [bug tracker](https://github.com/rdkit/rdkit/issues)
#### Community
* [Mailing list](https://sourceforge.net/p/rdkit/mailman/)
* [Google +](https://plus.google.com/u/0/116996224395614252219)
* [LinkedIn](https://www.linkedin.com/groups/RDKit-8192558/about)
#### Materials from user group meetings
* [2012 UGM](http://www.rdkit.org/UGM/2012/)
* [2013 UGM](https://github.com/rdkit/UGM_2013)
* [2014 UGM](https://github.com/rdkit/UGM_2014)
* [2015 UGM](https://github.com/rdkit/UGM_2015)
* [2016 UGM](https://github.com/rdkit/UGM_2016)
* [2017 UGM](https://github.com/rdkit/UGM_2017)
## Documentation
Available on the [RDKit page](http://www.rdkit.org/docs/index.html)
and in the [Docs](https://github.com/rdkit/rdkit/tree/master/Docs) folder on GitHub
## Installation
Installation instructions are available in [Docs/Book/Install.md](https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md).
#### Binary distributions, anaconda, homebrew
* Windows binaries are available with each [release](https://github.com/rdkit/rdkit/releases).
* [RPMs](https://copr.fedoraproject.org/coprs/giallu/rdkit/) for RedHat Enterprise Linux, Centos, and Fedora. Contributed by Gianluca Sforna.
* [homebrew](https://github.com/rdkit/homebrew-rdkit) formula for building on the Mac. Contributed by Eddie Cao.
* [recipes](https://github.com/rdkit/conda-rdkit) for building using the excellent conda package manager. Contributed by Riccardo Vianello.
## Projects using RDKit
* [ChEMBL Beaker](https://github.com/mnowotka/chembl_beaker) - standalone web server wrapper for RDKit and OSRA
* [myChEMBL](https://github.com/chembl/mychembl) ([blog post](http://chembl.blogspot.de/2013/10/chembl-virtual-machine-aka-mychembl.html), [paper](http://bioinformatics.oxfordjournals.org/content/early/2013/11/20/bioinformatics.btt666)) - A virtual machine implementation of open data and cheminformatics tools
* [sdf_viewer.py](https://github.com/apahl/sdf_viewer) - an interactive SDF viewer
* [sdf2ppt](https://github.com/dkuhn/sdf2ppt) - Reads an SDFile and displays molecules as image grid in powerpoint/openoffice presentation.
* [MolGears](https://github.com/admed/molgears) - A cheminformatics tool for bioactive molecules
* [PYPL](http://www.biochemfusion.com/downloads/#OracleUtilities) - Simple cartridge that lets you call Python scripts from Oracle PL/SQL.
* [shape-it-rdkit](https://github.com/jandom/shape-it-rdkit) - Gaussian molecular overlap code shape-it (from silicos it) ported to RDKit backend
* [WONKA](http://wonka.sgc.ox.ac.uk/WONKA/) - Tool for analysis and interrogation of protein-ligand crystal structures
* [OOMMPPAA](http://oommppaa.sgc.ox.ac.uk/OOMMPPAA/) - Tool for directed synthesis and data analysis based on protein-ligand crystal structures
* [DeepChem](https://deepchem.io) - Machine learning library for small molecules
## License
Code released under the [BSD license](https://github.com/rdkit/rdkit/blob/master/license.txt).
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