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

Merge pull request #76 from mcs07/cif

Suppress cout in CIF format unless verbose option set
latest commit d8ec59313e
Geoff Hutchison ghutchis authored April 17, 2014
Octocat-spinner-32 cmake Remove unescaped quotes in UsePythonTest.cmake November 04, 2013
Octocat-spinner-32 data Be careful with P aromaticity. Add explicit rule for PR#898. March 15, 2014
Octocat-spinner-32 doc Remove executable bit from the text files February 24, 2014
Octocat-spinner-32 include Bigfix: Do not include header for DiverseConfGen if Eigen isn't prese… April 17, 2014
Octocat-spinner-32 scripts Fix pybel test failure by renaming expected output to UNL from LIG March 15, 2014
Octocat-spinner-32 src Merge pull request #76 from mcs07/cif April 17, 2014
Octocat-spinner-32 test Fix residue test to allow "UNL" as unknown ligand. March 15, 2014
Octocat-spinner-32 tools Set default force fields to MMFF94. April 15, 2014
Octocat-spinner-32 windows-msvc Moved the C99 support headers to windows-msvc July 26, 2013
Octocat-spinner-32 windows-vc2008 Moved the C99 support headers to windows-msvc July 26, 2013
Octocat-spinner-32 .gitignore Add some automatically-built scripts/ code to prevent commiting to git December 15, 2013
Octocat-spinner-32 .travis.yml add .travis.yml file December 08, 2013
Octocat-spinner-32 AUTHORS Merged revisions 3117-3119 via svnmerge from July 18, 2009
Octocat-spinner-32 CMakeLists.txt Fix garbage plugin strings bug with libc++ January 15, 2014
Octocat-spinner-32 COPYING * windows-vc2005/Distribution: Edited the installer script to make it January 14, 2007
Octocat-spinner-32 CTestConfig.cmake Corrected time to match that of the dashboard. November 22, 2010
Octocat-spinner-32 INSTALL INSTALL: Minor mods to instructions following comment by Scott Brozel… January 04, 2011
Octocat-spinner-32 NEWS Updated with release notes from 2.3.0 October 22, 2010
Octocat-spinner-32 Include the exports file, remove extra prefix set. May 23, 2010
Octocat-spinner-32 First pass at a CMake config file. Build dir only. May 23, 2010
Octocat-spinner-32 Appended .md to README September 02, 2013
Octocat-spinner-32 THANKS Fixed THANKS with 2.3 contributors. October 22, 2010
Octocat-spinner-32 authors.txt Modified authors file for svn2git conversion. October 14, 2012
Octocat-spinner-32 openbabel-2.0.pc.cmake More svn:eol-style being set. The main reason I am doing this right n… June 09, 2010

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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