The official sources for the RDKit library
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Latest commit f196567 Jan 22, 2017 @greglandrum greglandrum committed with bp-kelley Fixes #1271 (#1272)
* Fixes #1271

* add a comment or two

* fix single-atom molecules too

* add a test for grid drawing too

* simplification of the special cases; no need to make things so complex
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Code Fixes #1271 (#1272) Jan 22, 2017
Contrib Python 3 compatibility (issue #398) (#1192) Dec 16, 2016
Data Issue1071/yapf (#1078) Sep 23, 2016
Docs Add information on building RDkit on macOS using conda (#1180) Dec 16, 2016
External Fixes memory leak in closeCheckMolFiles, fixes valgrind read issue in… Dec 13, 2016
Projects Issue1071/yapf (#1078) Sep 23, 2016
Regress SSSR performance improvements to support larger systems (#1131) Oct 29, 2016
Scripts merge Oct 30, 2016
Web/RDExtras Issue1071/yapf (#1078) Sep 23, 2016
rdkit Review code in rdkit.Chem.Suppliers (#1258) Jan 16, 2017
.clang-format Make the C++ standard explicit in the .clang-format Mar 1, 2016
.gitattributes I should put a constructive comment here, but I am just WAY too frust… Jan 21, 2016
.gitignore Remove deprecated string module functions (#1223) Dec 21, 2016
.travis.yml Add some 3D molecular descriptors (#1084) Oct 10, 2016
CMakeLists.txt Fixes #1191 Dec 5, 2016
INSTALL Fixes #679 Nov 26, 2015
README Fixes #679 Nov 26, 2015
README.md add UGM link (#1142) Nov 2, 2016
ReleaseNotes.md update release notes and version Nov 11, 2016
appveyor.yml typo Jun 24, 2016
license.txt moving license.txt back, that move was not such a good idea Dec 20, 2014
rdkit-config-version.cmake.in merge in Riccardo Vianello's changes to make it easier to build c++ p… Aug 7, 2011
rdkit-config.cmake.in merge in Riccardo Vianello's changes to make it easier to build c++ p… Aug 7, 2011
setup.cfg Issue1071/yapf (#1078) Sep 23, 2016

README.md

RDKit

Build status Documentation Status

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

  • BSD license - a business friendly license for open source
  • 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 and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit

Web presence

Code

Community

Materials from user group meetings

Documentation

Available on the RDKit page and in the Docs folder on GitHub

Installation

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

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
  • WONKA - Tool for analysis and interrogation of protein-ligand crystal structures
  • OOMMPPAA - Tool for directed synthesis and data analysis based on protein-ligand crystal structures

License

Code released under the BSD license.