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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Latest commit a18da1b @ghutchis ghutchis Merge pull request #260 from afonari/patch-7
Allow only unique symmetry transformations
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cmake/modules cmake/modules/UsePythonTest.cmake: Pop policy on return
data Add another settings for 167 group
doc CMakeLists.txt: Allow configuring BABEL_DATADIR
include Add option to sample ring conformers from command-line op and FF code.
scripts Fix swig include_dirs+library_dirs in
src Allow only unique symmetry transformations
test Fix compiling errors under Windows & Cygwin
tools Merge pull request #234 from dkoes/pluginfix
.gitignore Add some automatically-built scripts/ code to prevent commiting to git
.travis.yml Try fixing Travis build for GCC by using -march=native.
AUTHORS Merged revisions 3117-3119 via svnmerge from
CMakeLists.txt Fix another bug in fingerprinting FP2, #224
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 Include the exports file, remove extra prefix set. First pass at a CMake config file. Build dir only. 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…

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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