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python-openbabel

Chemical toolbox library (python bindings)

Variants:
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include:

* Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation

File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.

This package contains the Python binding.

Homepage:
Package version:2.3.1+dfsg-2
Architecture:armhf
Distribution:Debian
Filename:python-openbabel_2.3.1+dfsg-2_armhf.deb

/usr/share/doc/python-openbabel/changelog.Debian.gz

openbabel (2.3.1+dfsg-2) unstable; urgency=low

  * debian/openbabel.install: Explicitly list the binaries, excluding obgui.

 -- Michael Banck <mbanck@debian.org>  Sat, 29 Oct 2011 19:08:31 +0200

openbabel (2.3.1+dfsg-1) unstable; urgency=low

  * New upstream release.
  * debian/patches/obabel_manpage_additions.patch: Removed, applied upstream.
  * debian/patches/vaspformat_frequencies.patch: L
more»

/usr/share/doc/python-openbabel/changelog.gz

2010-10-29  Konstantin Tokarev <annulen@yandex.ru>

	* scripts/CMakeLists.txt: fixed behavior of build system if some of
	JNI dependencies were not found

2010-10-29  Konstantin Tokarev <annulen@yandex.ru>

	* scripts/CMakeLists.txt: added dependency 'openbabel' to target
	'_openbabel' (Python bindings)
	
	On non-Windows platfroms Python module is linked by custom script
	which is not aware of tar
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/usr/share/doc/python-openbabel/copyright

This package was debianized by Michael Banck <mbanck@gmx.net> on
Wed, 28 Nov 2001 23:25:19 +0100.

It was downloaded from:

    http://downloads.sourceforge.net/openbabel/

Upstream Authors:

    OpenEye Scientific Software, Geoff Hutchison and others.

Copyright:

    Portions Copyright (C) 2001-2007 Geoffrey R. Hutchison
    Portions Copyright (C) 2004-2007 by Chris Morley
    Portions Copyright
more»

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