openbabel 3.2.0+dfsg-1~exp
Package Information
| Description | Chemical toolbox utilities (cli) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one 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 includes the following utilities: * obabel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obgen: Generate 3D coordinates for a molecule * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obconformer: Generate low-energy conformers * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode * obprobe: Create electrostatic probe grid |
|---|---|
| Maintainer | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| Changed By | Andrius Merkys <merkys@debian.org> |
| Sponsor | merkys@debian.org |
| Distribution | experimental |
| Architecture | any all |
| VCS | git: https://salsa.debian.org/debichem-team/openbabel.git (browse) |
| Closes | #1059277 |
| Popcon Installs | 3221 |
| Binary NEW | Yes (binary-only upload) |
| Tracker | https://tracker.debian.org/pkg/openbabel |
| Uploaded | 2 hours ago |
New Package Report
.changes
| Changed-By | Andrius Merkys |
|---|---|
| Architecture | source amd64 all |
| Distribution | experimental |
| Date | Wed, 27 May 2026 03:58:19 -0400 |
| Source | openbabel |
| Version | 3.2.0+dfsg-1~exp |
Changelog
openbabel (3.2.0+dfsg-1~exp) experimental; urgency=medium
.
* New upstream release (Closes: #1059277, #1116462, #1129566)
[CVE-2022-37331, CVE-2022-41793, CVE-2022-42885, CVE-2022-43467,
CVE-2022-43607, CVE-2022-44451, CVE-2022-46280, CVE-2022-46289,
CVE-2022-46290, CVE-2022-46291, CVE-2022-46292, CVE-2022-46293,
CVE-2022-46294, CVE-2022-46295, CVE-2025-10994, CVE-2025-10995,
CVE-2025-10996, CVE-2025-10997, CVE-2025-10998, CVE-2025-10999,
CVE-2025-11000, CVE-2026-2704, CVE-2026-2705, CVE-2026-3408].dsc
| Section | perl |
|---|---|
| Priority | optional |
| Component | main |
| Package-List | libchemistry-openbabel-perl deb perl optional arch=any libopenbabel-dev deb libdevel optional arch=any libopenbabel-doc deb doc optional arch=all libopenbabel8 deb libs optional arch=any openbabel deb science optional arch=any openbabel-gui deb science optional arch=any python3-openbabel deb python optional arch=any |
debian/copyright
Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/
Upstream-Name: Open Babel
Upstream-Contact: Geoffrey R. Hutchison <babel@geoffhutchison.net>
Source: https://github.com/openbabel/openbabel
License: GPL-2
Comment: This package was debianized by Michael Banck <mbanck@gmx.net> on
Wed, 28 Nov 2001 23:25:19 +0100. It is currently maintained by the
debichem team <debichem-devel@lists.alioth.debian.org>.
Files-Excluded:
include/inchi
include/libxml
scripts/csharp
src/formats/libinchi
Files: *
Copyright: 1998-2003 by OpenEye Scientific Software, Inc.
2000-2012, Geoffrey R. Hutchison
2004-2011, Chris Morley
2006-2012, Tim Vandermeersch
Portions Copyright (ordered alphabetically):
Adrià Cereto-Massagué 2012
Albert DeFusco 2011
Alex M. Clark 2002-2006
Alex Ustinov 2019
ALTANA PHARMA AG 2003-2005
Andrei Gakh 2007, 2008
Barry Moore 2012
Ben Bucior 2018
Benoit Jacob 2006, 2009
Casper Steinmann 2013
Craig A. James, eMolecules Inc 2005-2007, 2009
Culgi B. V. 2011-2019
Daniel Mansfield 2007
Dagmar Lenk 2014
David R. Koes 2015, 2019
David Lonie 2009, 2010
David van der Spoel 2015
Dirk Toewe 2016-2019
Donald E. Curtis 2006
Elmar Krieger 2002-2006
Fabien Fontaine 2003
Frank Peters 2009
Fredrik Wallner 2006
Gerde Menche 2007
Grupo de NanoMateriales 2012
International Union of Pure and Applied Chemistry (IUPAC) 2005
James Kanze 1998
Jean Bréfort 2007-2011
Jens Thomas 2008-2010
Jeremy W. Murphy 2010
Jiahao Chen 2010
Joerg Kurt Wegner 2010
Joerg-Ruediger Hill 1999
Kasper Peeters 2001-2009
Kirill Okhotnikov 2014
Konstantin L. Tokarev 2009, 2010
M. J. Harvey, Acellera Ltd 2015
Maciej Wojcikowski 2013
Marcus D. Hanwell 2008
Materials Design, Inc. 2012
Mathias Laurin 2014
Matt Swain 2013, 2017-2018
Maxim Fedorovsky 2007
Michael Banck 2003, 2004, 2009, 2011
Mike N. Burnett 2007
NextMove Software 2012, 2013, 2016, 2019
Nick England 2005
Noel M. O'Boyle 2008-2018
Oliver Weichold 1996-2002
Pat Lorton 2019
Patrick Fuller 2013
Patrick S. Avery 2015, 2018
Pawel Wolinski 2003
Rational Discovery LLC 2003-2006
Reinis Danne 2010
Sangwoo Shim 2006
Scarlet Line 2007-2008
Schrodinger Inc. 2013, 2016, 2019
Sergei V. Trepalin 2007, 2008
Serguei Patchkovskii 1996, 2003
Siemens and/or its affiliates 2025
Silicos NV 2005-2010
Stefan Kebekus 2002
Steffen Reith 1996-2002
Stuart Armstrong of Source Science 2010
Swiss National Supercomputing Centre (CSCS) 2006, 2007
Torsten Sachse 2016
University of Fribourg (Switzerland) 2007
University of Tuebingen, Germany 2001-2005
Vincent Favre-Nicolin 2006, 2009
Yixuan Qiu 2016-2019
License: GPL-2
Comment: Some files are licensed, such that you can redistribute them and/or
modify them under the terms of the GNU General Public License (GPL) as
published by the Free Software Foundation, ; either version 2 of the License,
or (at your option) any later version.
Files: data/SMARTS_InteLigand.txt
Copyright: 2005, Inte:Ligand Software-Entwicklungs und Consulting GmbH
License: LGPL-3
Files: src/formats/xml/iconv.h include/iconv.h
Copyright: 1999-2003 Free Software Foundation, Inc.
License: LGPL-2+
Files: src/strncasecmp.c
Copyright: 1998, 1999 Free Software Foundation, Inc
License: GPL-2+
Files: tools/getopt.*
Copyright: 1987-2001 Free Software Foundation, Inc
License: LGPL-2.1+
Files: src/formats/ArrayList.*
Copyright: 2006-2008 by Scientific Computing and Modelling NV
License: LGPL-2 or LGPL-2.1 or LGPL-3
Files: src/zipstreamimpl.h src/zipstream.h
Copyright: 2003, Jonathan de Halleux.
2003, Andreas Zieringer.
2005, Geoffrey Hutchison.
License: Zlib
Files: include/zlib.h include/zconf.h
Copyright: 1995-2005, Jean-loup Gailly and Mark Adler
License: Zlib
Files: src/formats/smiley.h
Copyright: 2012, Tim Vandermeersch
License: BSD-3-Clause
Files: cmake/modules/FindEigen3.cmake
Copyright: 2006, 2007, Montel Laurent
2008, 2009, Gael Guennebaud
2009, Benoit Jacob
License: BSD-2-Clause
Files: cmake/modules/FindInchi.cmake
Copyright: 2010, Marcus D. Hanwell
License: BSD-3-Clause
Files: cmake/modules/UsePythonTest.cmake
Copyright: 2006-2010, Mathieu Malaterre
License: BSD-3-Clause
Files: cmake/modules/FindCairo.cmake
Copyright: 2007, 2010, Pino Toscano
License: BSD-3-Clause
Files: scripts/perl/inc/Devel/CheckLib.pm
Copyright: 2007, David Cantrell
2007, David Golden
License: Perl
This module is free-as-in-speech software, and may be used, distributed,
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Files: src/snprintf.c
Copyright: 1999-2002, Mark Martinec
License: Artistic or GPL
This program is free software; it is dual licensed, the terms of
the "Frontier Artistic License" or the "GNU General Public
License" can be chosen at your discretion. The chosen license
then applies solely and in its entirety.
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This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty
of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the Frontier Artistic License for more details.
.
You should have received a copy of the Frontier Artistic License
with this Kit in the file named LICENSE.txt .
If not, I'll be glad to provide one.
Files: data/MACCS.txt
Copyright: 2001-2008, Greg Landrum and Rational Discovery LLC
License: BSD-3-Clause
Files: debian/*
Copyright: 2002-2012 Michael Banck <mbanck@debian.org>
2007-2012 Daniel Leidert <dleidert@debian.org>
License: GPL-2+
License: GPL-2
On Debian systems the complete text of the GNU General Public License
version 2 can be found in the file `/usr/share/common-licenses/GPL-2'.
License: GPL-2+
On Debian systems the complete text of the GNU General Public License
version 2 can be found in the file `/usr/share/common-licenses/GPL-2'.
License: LGPL-2
On Debian systems the complete text of the GNU Lessser General Public
License 2 can be found in the file `/usr/share/common-licenses/LGPL-2'.
License: LGPL-2+
On Debian systems the complete text of the GNU Lessser General Public
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License: LGPL-2.1
On Debian systems the complete text of the GNU Lessser General Public
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License: LGPL-2.1+
On Debian systems the complete text of the GNU Lessser General Public
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License: LGPL-3
On Debian systems, the complete text of the GNU Lesser General Public
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License: Zlib
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License: BSD-3-Clause
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