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ReStructuredText
83 lines
2.7 KiB
ReStructuredText
Open Babel Python Bindings
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==========================
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This is a Python interface to the Open Babel chemistry library. For the
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main Open Babel project, see http://openbabel.org.
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Open Babel is a chemical toolbox designed to speak the many languages
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of chemical data. It's an open, collaborative project allowing anyone
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to search, convert, analyze, or store data from molecular modeling,
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chemistry, solid-state materials, biochemistry, or related areas. For
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installation instructions, tutorials and examples, please visit the
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`Open Babel website`_.
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This package provides two Python modules that can be used to access the
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functionality of the Open Babel toolkit:
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- The `openbabel`_ module: A wrapper that is automatically generated using
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the SWIG package and provides access to almost all of the Open Babel
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interfaces via Python, including the base classes OBMol, OBAtom, OBBond,
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and OBResidue, as well as the conversion framework OBConversion.
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- The `pybel`_ module: A lightweight wrapper around the classes and methods
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in the openbabel module. Pybel provides more convenient and Pythonic ways
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to access the Open Babel toolkit.
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For detailed installation instructions, API documentation and further information
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on the Python bindings, see the `Python pages on the Open Babel website`_.
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Dependencies
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------------
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- Python 2.4 or a more recent version.
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- Open Babel 3 or a more recent version.
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Installation
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------------
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**Option 1**: Use `pip`_.
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::
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pip install openbabel
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**Option 2**: Download the latest release and install yourself.
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::
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tar -xzvf openbabel-3-1-0.tar.gz
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cd openbabel-openbabel-3-1-0
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python setup.py install
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**Option 3**: While building Open Babel itself.
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::
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cd openbabel
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mkdir ob-build
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cd ob-build
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cmake -DRUN_SWIG=ON -DPYTHON_BINDINGS=ON ..
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make install
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Copyright and Licence
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---------------------
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- Copyright (C) 2005-2007 Geoffrey R. Hutchison babel@geoffhutchison.net
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- Some portions Copyright (C) 2006-2010 Noel O'Boyle
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This Python module is part of the `Open Babel project`_.
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Open Babel is distributed under the GNU General Public License (GPL).
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License. Full details
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can be found in the file "COPYING" which should be included in your
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distribution.
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.. _`Open Babel website`: http://openbabel.org
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.. _`openbabel`: http://openbabel.org/docs/dev/UseTheLibrary/PythonDoc.html
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.. _`pybel`: http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html
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.. _`Python pages on the Open Babel website`: http://openbabel.org/wiki/Python
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.. _`pip`: http://www.pip-installer.org
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.. _`Open Babel project`: http://openbabel.org
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