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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:2.2.3-1+b1
Architecture:amd64
Distribution:Debian
Filename:python-openbabel_2.2.3-1+b1_amd64.deb

/usr/share/doc/python-openbabel/README

Open Babel README version 2.2.3
----------------

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.

* Ready-to-use programs, and complete programmer's toolkit
* Read, write an
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/usr/share/doc/python-openbabel/changelog.Debian.gz

openbabel (2.2.3-1+b1) unstable; urgency=low

  * Binary-only non-maintainer upload for amd64; no source changes.
  * Build extension for python2.6

 -- amd64 Build Daemon (brahms) <buildd_amd64-brahms@buildd.debian.org>  Tue, 26 Jan 2010 02:26:57 +0000

openbabel (2.2.3-1) unstable; urgency=low

  * New upstream release.
  * debian/rules (DEB_INSTALL_CHANGELOGS_ALL): Install NEWS instead of
    C
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/usr/share/doc/python-openbabel/changelog.gz

Open Babel 2.2.3 (2009-07-31)

What's New from 2.2.3:

This release represents an important bug-fix upgrade, strongly recommended
for all users of Open Babel. 

- Fixed bug in fingerprints in 2.2.2, where the default fingerprint
  format and bit length was changed inadvertently.
- Fixed detection of shared_ptr in tr1/memory.
- Fixed additional aromaticity / Kekule assignment bugs.
- Fixed several 
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/usr/share/doc/python-openbabel/AUTHORS

Open Babel AUTHORS
-------------------

Open Babel would not be what it is without the help of a cas
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/usr/share/doc/python-openbabel/THANKS

Open Babel THANKS
-------------------

Open Babel would not be what it is without the help of a cast
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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.

I
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