all options
wheezy  ] [  jessie  ] [  stretch  ] [  sid  ] [  experimental  ]
[ Source: openbabel  ]

Package: openbabel (2.3.2+dfsg-2.4 and others)

Links for openbabel


Debian Resources:

Download Source Package openbabel:


External Resources:

Similar packages:

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:

 * 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

Tags: Field: Chemistry, Implemented in: C++, User Interface: interface::commandline, role::program, Scope: Utility, Purpose: Data Conversion

Other Packages Related to openbabel

  • depends
  • recommends
  • suggests
  • enhances

Download openbabel

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 2.3.2+dfsg-2.4+b1 252.5 kB659.0 kB [list of files]
amd64 2.3.2+dfsg-2.4+b2 253.6 kB607.0 kB [list of files]
arm64 2.3.2+dfsg-2.4+b2 245.6 kB591.0 kB [list of files]
armel 2.3.2+dfsg-2.4+b2 244.2 kB564.0 kB [list of files]
armhf 2.3.2+dfsg-2.4+b2 243.8 kB516.0 kB [list of files]
hppa (unofficial port) 2.3.2+dfsg-2.4+b1 252.2 kB583.0 kB [list of files]
hurd-i386 2.3.2+dfsg-2.4+b1 248.1 kB556.0 kB [list of files]
i386 2.3.2+dfsg-2.4+b2 253.8 kB576.0 kB [list of files]
kfreebsd-amd64 2.3.2+dfsg-2.4+b2 250.0 kB595.0 kB [list of files]
kfreebsd-i386 2.3.2+dfsg-2.4+b2 252.3 kB568.0 kB [list of files]
m68k (unofficial port) 2.3.2+dfsg-2.4 247.0 kB595.0 kB [list of files]
mips 2.3.2+dfsg-2.4+b2 246.4 kB599.0 kB [list of files]
mips64el 2.3.2+dfsg-2.4+b2 248.1 kB642.0 kB [list of files]
mipsel 2.3.2+dfsg-2.4+b2 247.7 kB599.0 kB [list of files]
powerpc 2.3.2+dfsg-2.4+b2 245.7 kB1,244.0 kB [list of files]
powerpcspe (unofficial port) 2.3.2+dfsg-2.4 247.2 kB1,243.0 kB [list of files]
ppc64 (unofficial port) 2.3.2+dfsg-2.4+b1 247.5 kB1,336.0 kB [list of files]
ppc64el 2.3.2+dfsg-2.4+b2 249.1 kB1,323.0 kB [list of files]
s390x 2.3.2+dfsg-2.4+b2 248.6 kB631.0 kB [list of files]
sh4 (unofficial port) 2.3.2+dfsg-2.2 253.1 kB555.0 kB [list of files]
sparc64 (unofficial port) 2.3.2+dfsg-2.4+b1 243.7 kB642.0 kB [list of files]
x32 (unofficial port) 2.3.2+dfsg-2.4+b1 249.5 kB548.0 kB [list of files]