mirror of
https://github.com/openbabel/openbabel.git
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Add proper python README
- Convert README to restructuredtext format so it displays correctly on PyPI - Update email address to current mailing list - Tidy up setup.py
This commit is contained in:
Matt Swain
@@ -1,4 +1,4 @@
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include README
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include README.rst
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include *.py
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include *.py
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include *.i
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include *.i
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include *.html
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include *.html
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@@ -1,37 +0,0 @@
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OpenBabel Python bindings version 1.6
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=====================================
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This is a Python interface to the Open Babel chemistry library.
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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.
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The wrapper is generated using the SWIG package and provides access to
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almost all of the Open Babel interfaces via Python, including the base
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classes OBMol, OBAtom, OBBond, and OBResidue, as well as the
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conversion framework OBConversion.
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For installation instructions, tutorials and examples, please visit the Open Babel website:
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<http://openbabel.org/wiki/Python>
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DEPENDENCIES
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python-2.4 or a more recent version.
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openbabel-2.3.0 or a more recent version.
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COPYRIGHT AND LICENSE
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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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<http://openbabel.org/>
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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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@@ -0,0 +1,75 @@
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Open Babel Python Bindings
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==========================
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This is a Python interface to the Open Babel chemistry library.
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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.
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For installation instructions, tutorials and examples, please visit the
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`Open Babel website <http://openbabel.org/wiki/Python>`_.
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This package provides two Python modules that can be used to access the
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functionality of Open Babel toolkit:
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- The `openbabel <http://openbabel.org/docs/dev/UseTheLibrary/PythonDoc.html>`_
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module: A wrapper that is automatically generated using the SWIG package
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and provides access to almost all of the Open Babel interfaces via Python,
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including the base classes OBMol, OBAtom, OBBond, and OBResidue, as well
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as the conversion framework OBConversion.
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- The `pybel <http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html>`_
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module: A lightweight wrapper around the classes and methods in the
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openbabel module. Pybel provides more convenient and Pythonic ways to
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access the Open Babel toolkit.
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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 2.3.0 or a more recent version.
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Installation
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------------
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**Option 1**: Use `pip <http://www.pip-installer.org/en/latest/>`_.
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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-1.8.tar.gz
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cd openbabel-1.8
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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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<http://openbabel.org/>`_.
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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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+64
-55
@@ -1,77 +1,86 @@
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#!/usr/bin/env python
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#!/usr/bin/env python
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from setuptools import setup, Extension
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from setuptools import setup, Extension
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import os,sys,shutil
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import os
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import subprocess
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import subprocess
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import sys
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import sys
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about = """The Open Babel package provides a Python wrapper
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to the Open Babel C++ chemistry library. Open Babel is a chemical
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__author__ = 'Noel O\'Boyle'
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toolbox designed to speak the many languages of chemical data. It's an
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__email__ = 'openbabel-discuss@lists.sourceforge.net'
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open, collaborative project allowing anyone to search, convert,
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__version__ = '1.8'
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analyze, or store data from molecular modeling, chemistry, solid-state
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__license__ = 'GPL'
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materials, biochemistry, or related areas. It provides a broad base of
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chemical functionality for custom development.
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"""
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if os.path.exists('README.rst'):
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version = "1.8"
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long_description = open('README.rst').read()
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else:
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long_description = '''
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The Open Babel package provides a Python wrapper to the Open Babel C++ chemistry library. Open Babel is a
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chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project
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allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state
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materials, biochemistry, or related areas. It provides a broad base of chemical functionality for custom
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development.
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'''
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try:
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try:
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subprocess.check_output("pkg-config --exists openbabel-2.0".split())
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subprocess.check_output('pkg-config --exists openbabel-2.0'.split())
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except:
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except:
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print ("pkg-config could not find an openbabel instal. Please install openbabel and rerun setup.py.")
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print ('pkg-config could not find an openbabel install. Please install openbabel and rerun setup.py.')
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sys.exit(1)
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sys.exit(1)
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babel_version = subprocess.Popen("pkg-config --modversion openbabel-2.0".split(),
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babel_version = subprocess.Popen('pkg-config --modversion openbabel-2.0'.split(),
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stdout=subprocess.PIPE).stdout.readline().decode("utf-8")
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stdout=subprocess.PIPE).stdout.readline().decode('utf-8')
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include_dirs = subprocess.Popen("pkg-config --variable=pkgincludedir openbabel-2.0".split(),
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include_dirs = subprocess.Popen('pkg-config --variable=pkgincludedir openbabel-2.0'.split(),
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stdout=subprocess.PIPE).stdout.readline().decode("utf-8").split()
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stdout=subprocess.PIPE).stdout.readline().decode('utf-8').split()
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lib_dirs = subprocess.Popen("pkg-config --variable=libdir openbabel-2.0".split(),
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lib_dirs = subprocess.Popen('pkg-config --variable=libdir openbabel-2.0'.split(),
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stdout=subprocess.PIPE).stdout.readline().decode("utf-8").split()
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stdout=subprocess.PIPE).stdout.readline().decode('utf-8').split()
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#Code should be added here to ensure these directories exist, and that this version of babel is compatible
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#Code should be added here to ensure these directories exist, and that this version of babel is compatible
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#with this python package.
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#with this python package.
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swig_opts = ["-c++", "-small", "-O", "-templatereduce", "-naturalvar"]
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swig_opts = ['-c++', '-small', '-O', '-templatereduce', '-naturalvar']
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swig_opts += ["-I%s" % i for i in include_dirs]
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swig_opts += ['-I%s' % i for i in include_dirs]
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obextension = Extension('_openbabel',
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['openbabel-python.i'],
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include_dirs=include_dirs,
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library_dirs=lib_dirs,
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swig_opts=swig_opts,
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libraries=['openbabel'])
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obExtension = Extension('_openbabel',
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["openbabel-python.i"],
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include_dirs=include_dirs,
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library_dirs=lib_dirs,
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swig_opts=swig_opts,
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libraries=["openbabel"]
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)
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setup(name='openbabel',
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setup(name='openbabel',
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zip_safe=True,
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version=__version__,
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version=version,
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author=__author__,
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author='Noel O\'Boyle',
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author_email=__email__,
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author_email='openbabel-scripting@lists.sourceforge.net',
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license=__license__,
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url='http://openbabel.org/',
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url='http://openbabel.org/',
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license='http://www.gnu.org/copyleft/gpl.html',
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description='Python interface to the Open Babel chemistry library',
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py_modules=['openbabel','pybel'],
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long_description=long_description,
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ext_modules=[obExtension],
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zip_safe=True,
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description = 'openbabel: Python interface to the Open Babel chemistry library',
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py_modules=['openbabel', 'pybel'],
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ext_modules=[obextension],
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classifiers=[
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classifiers=[
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'Development Status :: 5 - Production/Stable',
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'Development Status :: 5 - Production/Stable',
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'Environment :: Console',
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'Environment :: Console',
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'Environment :: Other Environment',
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'Environment :: Other Environment',
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'Intended Audience :: Education',
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'Intended Audience :: Education',
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'Intended Audience :: Science/Research',
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'Intended Audience :: Science/Research',
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'License :: OSI Approved :: GNU General Public License (GPL)',
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'License :: OSI Approved :: GNU General Public License (GPL)',
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'Natural Language :: English',
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'Natural Language :: English',
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'Operating System :: MacOS :: MacOS X',
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'Operating System :: MacOS :: MacOS X',
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'Operating System :: Microsoft :: Windows',
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'Operating System :: Microsoft :: Windows',
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'Operating System :: OS Independent',
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'Operating System :: OS Independent',
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'Operating System :: POSIX',
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'Operating System :: POSIX',
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'Operating System :: POSIX :: Linux',
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'Operating System :: POSIX :: Linux',
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'Operating System :: Unix',
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'Operating System :: Unix',
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'Programming Language :: C++',
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'Programming Language :: C++',
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'Programming Language :: Python',
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'Programming Language :: Python',
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'Topic :: Scientific/Engineering :: Bio-Informatics',
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'Topic :: Scientific/Engineering :: Bio-Informatics',
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'Topic :: Scientific/Engineering :: Chemistry',
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'Topic :: Scientific/Engineering :: Chemistry',
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'Topic :: Software Development :: Libraries',
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'Topic :: Software Development :: Libraries',
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],
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],
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long_description = about,
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)
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)
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