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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
C++ C Python CMake HTML Perl Other

Merge pull request #189 from orex/mmcif

mmcifformat plugin now support atoms occupancy and atom_type category
latest commit 40bc0f105c
@ghutchis ghutchis authored
Failed to load latest commit information.
cmake/modules The original commit broke the build for older CMake. This commit plac…
data Added rule for protonating phosphonate groups (e.g., 1a0q).
doc CMakeLists.txt: Allow configuring BABEL_DATADIR
include Fix the OBStopwatch
scripts Merge branch 'ipython' of https://github.com/patrickfuller/openbabel
src Merge pull request #189 from orex/mmcif
test Add Susi Lehtola's patch (SF BUG 945) to use modulo 360 testing for a…
tools Allow disordered options for obgen
.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 Move the setting of CXX flags to before the various include statement…
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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