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#!/usr/bin/env python
import os
import subprocess
import sys
from distutils.command.build import build
from distutils.command.sdist import sdist
from distutils.errors import DistutilsExecError
from distutils.version import StrictVersion
from setuptools.command.build_ext import build_ext
from setuptools.command.install import install
from setuptools import setup, Extension
__author__ = 'Noel O\'Boyle'
__email__ = 'openbabel-discuss@lists.sourceforge.net'
__version__ = '2.4.0'
__license__ = 'GPL'
if os.path.exists('README.rst'):
long_description = open('README.rst').read()
else:
long_description = '''
The Open Babel package provides a Python wrapper to the Open Babel C++
chemistry library. 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. It provides a broad base of chemical functionality for
custom development.
'''
class PkgConfigError(Exception):
pass
def pkgconfig(package, option):
"""Wrapper around pkg-config command line tool."""
try:
p = subprocess.Popen(['pkg-config', option, package],
stdout=subprocess.PIPE, stderr=subprocess.PIPE,
universal_newlines=True)
stdout, stderr = p.communicate()
if stderr:
raise PkgConfigError('package %s could not be found by pkg-config' % package)
return stdout.strip()
except OSError:
raise PkgConfigError('pkg-config could not be found')
def locate_ob():
"""Try use pkgconfig to locate Open Babel, otherwise guess default location."""
try:
version = pkgconfig('openbabel-2.0', '--modversion')
if not StrictVersion(version) >= StrictVersion('2.3.0'):
print('Warning: Open Babel 2.3.0 or later is required. Your version (%s) may not be compatible.' % version)
include_dirs = pkgconfig('openbabel-2.0', '--variable=pkgincludedir')
library_dirs = pkgconfig('openbabel-2.0', '--variable=libdir')
print('Open Babel location automatically determined by pkg-config:')
except PkgConfigError as e:
print('Warning: %s.\nGuessing Open Babel location:' % e)
include_dirs = '/usr/local/include/openbabel-2.0'
library_dirs = '/usr/local/lib'
return include_dirs, library_dirs
class CustomBuild(build):
"""Ensure build_ext runs first in build command."""
def run(self):
self.run_command('build_ext')
build.run(self)
class CustomInstall(install):
"""Ensure build_ext runs first in install command."""
def run(self):
self.run_command('build_ext')
install.run(self)
class CustomSdist(sdist):
"""Add swig interface files into distribution from parent directory."""
def make_release_tree(self, base_dir, files):
sdist.make_release_tree(self, base_dir, files)
link = 'hard' if hasattr(os, 'link') else None
self.copy_file('../stereo.i', base_dir, link=link)
self.copy_file('../openbabel-python.i', base_dir, link=link)
class CustomBuildExt(build_ext):
"""Custom build_ext to set SWIG options and print a better error message."""
def finalize_options(self):
# Setting include_dirs, library_dirs, swig_opts here instead of in Extension constructor allows them to be
# overridden using -I and -L command line options to python setup.py build_ext.
build_ext.finalize_options(self)
include_dirs, library_dirs = locate_ob()
self.include_dirs.append(include_dirs)
self.library_dirs.append(library_dirs)
self.swig_opts = ['-c++', '-small', '-O', '-templatereduce', '-naturalvar']
self.swig_opts += ['-I%s' % i for i in self.include_dirs]
print('- include_dirs: %s\n- library_dirs: %s' % (self.include_dirs, self.library_dirs))
def swig_sources(self, sources, extension):
try:
return build_ext.swig_sources(self, sources, extension)
except DistutilsExecError:
print('\nError: SWIG failed. Is Open Babel installed?\n'
'You may need to manually specify the location of Open Babel include and library directories. '
'For example:\n'
' python setup.py build_ext -I/usr/local/include/openbabel-2.0 -L/usr/local/lib\n'
' python setup.py install')
sys.exit(1)
obextension = Extension('_openbabel', ['openbabel-python.i'], libraries=['openbabel'])
setup(name='openbabel',
version=__version__,
author=__author__,
author_email=__email__,
license=__license__,
url='http://openbabel.org/',
description='Python interface to the Open Babel chemistry library',
long_description=long_description,
zip_safe=False,
cmdclass={'build': CustomBuild, 'build_ext': CustomBuildExt, 'install': CustomInstall, 'sdist': CustomSdist},
py_modules=['openbabel', 'pybel'],
ext_modules=[obextension],
classifiers=[
'Development Status :: 5 - Production/Stable',
'Environment :: Console',
'Environment :: Other Environment',
'Intended Audience :: Education',
'Intended Audience :: Science/Research',
'License :: OSI Approved :: GNU General Public License (GPL)',
'Natural Language :: English',
'Operating System :: MacOS :: MacOS X',
'Operating System :: Microsoft :: Windows',
'Operating System :: OS Independent',
'Operating System :: POSIX',
'Operating System :: POSIX :: Linux',
'Operating System :: Unix',
'Programming Language :: C++',
'Programming Language :: Python',
'Topic :: Scientific/Engineering :: Bio-Informatics',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Software Development :: Libraries'
]
)
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