openbabel 3.1.1.1

Python interface to the Open Babel chemistry library

This is a Python interface to the Open Babel chemistry library. For the main Open Babel project, see http://openbabel.org.

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. For installation instructions, tutorials and examples, please visit the Open Babel website.

This package provides two Python modules that can be used to access the functionality of the Open Babel toolkit:

• The openbabel module: A wrapper that is automatically generated using the SWIG package and provides access to almost all of the Open Babel interfaces via Python, including the base classes OBMol, OBAtom, OBBond, and OBResidue, as well as the conversion framework OBConversion.

• The pybel module: A lightweight wrapper around the classes and methods in the openbabel module. Pybel provides more convenient and Pythonic ways to access the Open Babel toolkit.

For detailed installation instructions, API documentation and further information on the Python bindings, see the Python pages on the Open Babel website.

Dependencies

• Python 2.4 or a more recent version.

• Open Babel 3 or a more recent version.

Installation

Option 1: Use pip.

pip install openbabel

Option 2: Download the latest release and install yourself.

tar -xzvf openbabel-3-1-0.tar.gz
cd openbabel-openbabel-3-1-0
python setup.py install

Option 3: While building Open Babel itself.

cd openbabel
mkdir ob-build
cd ob-build
cmake -DRUN_SWIG=ON -DPYTHON_BINDINGS=ON ..
make install

Copyright and Licence

• Copyright (C) 2005-2007 Geoffrey R. Hutchison [e-mail]

• Some portions Copyright (C) 2006-2010 Noel O’Boyle

This Python module is part of the Open Babel project.

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.