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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Change the number of generations for convergence to default to 5.

If the conformers haven't converged in 5 generations, it seems
unlikely that they will change further. This greatly speeds GA
conformer sampling.
latest commit a65a93bed1
Geoff Hutchison ghutchis authored
Failed to load latest commit information.
cmake/modules Remove unescaped quotes in UsePythonTest.cmake
data Add HM short name to space groups
doc Remove executable bit from the text files
include Merge pull request #113 from Synss/aoforce
scripts Fix permissions on scripting interfaces.
src Change the number of generations for convergence to default to 5.
test Fix residue test to allow "UNL" as unknown ligand.
tools Allow disordered options for obgen
windows-msvc/include Moved the C99 support headers to windows-msvc
windows-vc2008 Compile with Visual Studio 2013
.gitignore Add some automatically-built scripts/ code to prevent commiting to git
.travis.yml add .travis.yml file
AUTHORS Merged revisions 3117-3119 via svnmerge from
CMakeLists.txt Allow static compilation of inchi (.c) files
COPYING * windows-vc2005/Distribution: Edited the installer script to make it
CTestConfig.cmake Corrected time to match that of the dashboard.
INSTALL INSTALL: Minor mods to instructions following comment by Scott Brozel…
NEWS Updated with release notes from 2.3.0
OpenBabel2Config.cmake.in Include the exports file, remove extra prefix set.
OpenBabel2ConfigVersion.cmake.in First pass at a CMake config file. Build dir only.
README.md Appended .md to README
THANKS Fixed THANKS with 2.3 contributors.
authors.txt Modified authors file for svn2git conversion.
openbabel-2.0.pc.cmake More svn:eol-style being set. The main reason I am doing this right n…

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.

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