Skip to content
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
C++ C Python CMake HTML POV-Ray SDL Other
Latest commit 77e1e5e Apr 26, 2016 @ghutchis ghutchis Make sure to set default parameters for superheavy atoms
Solves Avogadro bug report #741 - crash with superheavy optimizations.
Failed to load latest commit information.
cmake/modules cmake/modules/UsePythonTest.cmake: Pop policy on return Jan 9, 2016
data Merge branch 'master' of github.com:openbabel/openbabel Mar 30, 2016
doc CMakeLists.txt: Allow configuring BABEL_DATADIR Apr 2, 2015
include fixed most of the clang warnings Apr 8, 2016
scripts Fix swig include_dirs+library_dirs in setup.py Aug 15, 2015
src Make sure to set default parameters for superheavy atoms Apr 26, 2016
test Merge pull request #1 from openbabel/master Mar 14, 2016
tools For right now, turn off distance geometry building by default. Mar 2, 2016
.gitignore Add some automatically-built scripts/ code to prevent commiting to git Dec 15, 2013
.travis.yml Use conditional instead of "test" Mar 17, 2016
AUTHORS Merged revisions 3117-3119 via svnmerge from Jul 18, 2009
CMakeLists.txt CMakeLists.txt fix for wrongly hard-coded path Mar 24, 2016
COPYING * windows-vc2005/Distribution: Edited the installer script to make it Jan 14, 2007
CTestConfig.cmake Corrected time to match that of the dashboard. Nov 22, 2010
INSTALL INSTALL: Minor mods to instructions following comment by Scott Brozel… Jan 4, 2011
NEWS Updated with release notes from 2.3.0 Oct 22, 2010
OpenBabel2Config.cmake.in Include the exports file, remove extra prefix set. May 23, 2010
OpenBabel2ConfigVersion.cmake.in First pass at a CMake config file. Build dir only. May 23, 2010
README.md Appended .md to README Sep 2, 2013
THANKS Fixed THANKS with 2.3 contributors. Oct 22, 2010
authors.txt Modified authors file for svn2git conversion. Oct 14, 2012
openbabel-2.0.pc.cmake More svn:eol-style being set. The main reason I am doing this right n… Jun 9, 2010

README.md

Open Babel README version 2.3.0

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

  • Ready-to-use programs, and complete programmer's toolkit
  • Read, write and convert over 90 chemical file formats
  • Filter and search molecular files using SMARTS and other methods
  • Generate 2D and 3D coordinates for SMILES, InChI and other formats
  • Supports molecular modeling, cheminformatics, bioinformatics, organic chemistry, inorganic chemistry, solid-state materials, nuclear chemistry...

Open Babel is distributed under the GNU General Public License (GPL). This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. Full details can be found in the file "COPYING" which should be included in your distribution.

For more information, check the Open Babel website.

Something went wrong with that request. Please try again.