RDKit

RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

• BSD license
• Core data structures and algorithms in C++
• Python (2.x and 3.x) wrapper generated using Boost.Python
• Java and C# wrappers generated with SWIG
• 2D and 3D molecular operations
• Descriptor generation for machine learning
• Molecular database cartridge for PostgreSQL
• Cheminformatics nodes for KNIME
• Contrib folder with useful software harnessing the power of RDKit

Web presence

• RDKit web page
• Blog
• Wiki
• Documentation

Code

• GitHub code and bug tracker
• Sourceforge
• Google code

Community

• Mailing list
• Google +
• LinkedIn

Materials from user group meetings

• 2012 UGM
• 2013 UGM
• 2014 UGM

Documentation

Available on RDKit page and in Docs folder on GitHub

Installation

Installation instructions are available in Docs/Book/Install.rst.

Binary distributions, anaconda, homebrew

• Windows binaries are available with each release.
• RPMs for RedHat Enterprise Linux, Centos, and Fedora. Contributed by Gianluca Sforna.
• homebrew formula for building on the Mac. Contributed by Eddie Cao.
• recipes for building using the excellent conda package manager. Contributed by Riccardo Vianello.

Projects using RDKit

• ChEMBL Beaker - standalone web server wrapper for RDKit and OSRA
• myChEMBL (blog post, paper) - A virtual machine implementation of open data and cheminformatics tools
• sdf_viewer.py - an interactive SDF viewer
• sdf2ppt - Reads an SDFile and displays molecules as image grid in powerpoint/openoffice presentation.
• MolGears - A cheminformatics tool for bioactive molecules
• PYPL - Simple cartridge that lets you call Python scripts from Oracle PL/SQL.
• shape-it-rdkit - Gaussian molecular overlap code shape-it (from silicos it) ported to RDKit backend

License

Code released under the BSD license.