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[ Source: openbabel  ]

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

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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

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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+b1 249.2 kB587.0 kB [list of files]
arm64 2.3.2+dfsg-2.4+b1 247.7 kB587.0 kB [list of files]
armel 2.3.2+dfsg-2.4+b1 245.5 kB560.0 kB [list of files]
armhf 2.3.2+dfsg-2.4+b1 243.5 kB520.0 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+b1 249.1 kB560.0 kB [list of files]
kfreebsd-amd64 2.3.2+dfsg-2.4+b1 248.0 kB583.0 kB [list of files]
kfreebsd-i386 2.3.2+dfsg-2.4+b1 247.9 kB556.0 kB [list of files]
m68k (unofficial port) 2.3.2+dfsg-1.1 241.3 kB539.0 kB [list of files]
mips 2.3.2+dfsg-2.4+b1 245.3 kB595.0 kB [list of files]
mips64el 2.3.2+dfsg-2.4+b1 247.5 kB634.0 kB [list of files]
mipsel 2.3.2+dfsg-2.4+b1 246.4 kB595.0 kB [list of files]
powerpc 2.3.2+dfsg-2.4+b1 245.4 kB1,244.0 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+b1 247.5 kB1,323.0 kB [list of files]
s390x 2.3.2+dfsg-2.4+b1 251.1 kB623.0 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]