openbabel - Chemical toolbox utilities (cli)

Property Value
Distribution Ubuntu 19.04 (Disco Dingo)
Repository Ubuntu Universe amd64
Package filename openbabel_2.4.1+dfsg-3_amd64.deb
Package name openbabel
Package version 2.4.1+dfsg
Package release 3
Package architecture amd64
Package type deb
Category universe/science
License -
Maintainer Ubuntu Developers <>
Download size 116.99 KB
Installed size 616.00 KB
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:
* babel: 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


Package Version Architecture Repository
openbabel_2.4.1+dfsg-3_i386.deb 2.4.1+dfsg i386 Ubuntu Universe
openbabel - - -


Name Value
libc6 >= 2.14
libgcc1 >= 1:3.0
libopenbabel5 -
libstdc++6 >= 5.2


Type URL
Binary Package openbabel_2.4.1+dfsg-3_amd64.deb
Source Package openbabel

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install openbabel deb package:
    # sudo apt-get install openbabel




2018-11-12 - Michael Banck <>
openbabel (2.4.1+dfsg-3) unstable; urgency=medium
[ Michael Banck ]
* debian/patches/pybel_indexerror.patch: New patch, avoids an IndexError for
plugins with empty names, taken from upstream master commit 4c3fe03b.
2018-07-10 - Michael Banck <>
openbabel (2.4.1+dfsg-2) unstable; urgency=medium
[ Andrius Merkys ]
* debian/openbabel.install: removing roundtrip, as the script has been
removed before for being used only for testing; moreover, it is not
even built when $(DEB_BUILD_OPTIONS) contains 'nocheck'.
2018-07-07 - Michael Banck <>
openbabel (2.4.1+dfsg-1) unstable; urgency=medium
[ Andrius Merkys ]
* Upload to unstable.
* debian/patches/862517_initialise.patch: removing as it was integrated
* Switching from debian/ to debian/copyright-based
repackaging, excluding prebuilt doxygen documentation and a couple of
* Building and installing doxygen documentation.
* debian/patches/libinchi_static.patch: fixing a typo.
* Bumping the debhelper version to 11.
* Removing Priority: 'extra' in favour of global setting of 'optional'.
* debian/copyright: switching to versioned format with HTTPS.
* debian/rules: dh option '--parallel' is on by default, removing.
* Installing pkgconfig into ${DEB_HOST_MULTIARCH} directory.
* debian/source/lintian-overrides: updating.
* debian/rules: calling 'dh_missing' instead of 'dh_install --list-missing'.
* debian/openbabel.install: installing program 'roundtrip' and its manpage.
* debian/changelog: removing trailing whitespace via
"sed -i -e 's@[[:space:]]*$@@g' debian/changelog"
2017-11-01 - Michael Banck <>
openbabel (2.4.1-2) experimental; urgency=medium
[ Andrius Merkys ]
* debian/rules: Target override_dh_installexamples added to exclude
Python binaries from examples, target override_dh_installdocs
modified to ignore all JavaScript in docs.
* debian/source.lintian-overrides: Ignoring JavaScript in original
source tarball.
* debian/copyright: Clarifying licenses.
* debian/control: Bumping Standards-Version, debhelper version,
adding dh-python to Build-Depends, listing Perl module name to the
* debian/compat: Bump.
* debian/ Avoiding invocation of 'rm' without any
* debian/patches/manpages.diff: Adding missing manpages.
* debian/patches/remove_js.diff: Removing JavaScript inclusion
statements from HTML documentation of the API.
* debian/patches/remove_link_top.diff: Removing <link rel="top" .../>
from HTML documentation of the examples.
* debian/openbabel.install: Installing missing manpages.
2017-06-04 - Michael Banck <>
openbabel (2.3.2+dfsg-3) unstable; urgency=high
* Acknowledge NMUs.
* debian/patches/862517_initialise.patch: New patch, fixes an initialisation
error, taken from upstream commit 45abc715, thanks to Stuart Prescott
(Closes: #862517).

See Also

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