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

Code

Community

Materials from user group meetings

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.