| Name | openbabel JSON |
| Version |
3.1.1.1
JSON |
| download |
| home_page | http://openbabel.org/ |
| Summary | Python interface to the Open Babel chemistry library |
| upload_time | 2020-05-23 09:33:22 |
| maintainer | |
| docs_url | None |
| author | Noel O'Boyle |
| requires_python | |
| license | GPL-2.0 |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
Open Babel Python Bindings
==========================
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 babel@geoffhutchison.net
- 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.
.. _`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
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