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_.
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
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.
.. _Open Babel website: http://openbabel.org
.. _openbabel: http://openbabel.org/docs/dev/UseTheLibrary/PythonDoc.html
.. _pybel: http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html
.. _Python pages on the Open Babel website: http://openbabel.org/wiki/Python
.. _pip: http://www.pip-installer.org
.. _Open Babel project: http://openbabel.org
FAQs
Python interface to the Open Babel chemistry library
We found that openbabel demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 4 open source maintainers collaborating on the project.
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