Package: openbabel (2.3.1+dfsg-3 and others)

[ Source: openbabel  ]

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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• dep: libc0.3 (>= 2.13-31) [hurd-i386]

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• dep: libc6 (>= 2.10) [hppa]

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  dep: libc6 (>= 2.11) [powerpcspe]

  dep: libc6 (>= 2.13) [s390x, sh4]

  dep: libc6 (>= 2.13-28) [armhf]

  dep: libc6 (>= 2.2) [sparc64]

  dep: libc6 (>= 2.2.5) [amd64]

  dep: libc6 (>= 2.3.6-6~) [i386]

  dep: libc6 (>= 2.4) [armel, mips, mipsel, powerpc, s390]

  dep: libc6 (>= 2.5-5) [m68k]

  dep: libc6 (>= 2.6) [sparc]

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Download openbabel

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	2.3.1+dfsg-3	277.8 kB	597.0 kB	[list of files]
amd64	2.3.1+dfsg-3	276.8 kB	556.0 kB	[list of files]
armel	2.3.1+dfsg-3	267.1 kB	513.0 kB	[list of files]
armhf	2.3.1+dfsg-3	262.4 kB	463.0 kB	[list of files]
hppa	2.2.3-1+b1	135.9 kB	508.0 kB	[list of files]
hurd-i386	2.3.1+dfsg-3	270.6 kB	507.0 kB	[list of files]
i386	2.3.1+dfsg-3	271.9 kB	513.0 kB	[list of files]
ia64	2.3.1+dfsg-3	303.3 kB	659.0 kB	[list of files]
kfreebsd-amd64	2.3.1+dfsg-3	275.0 kB	509.0 kB	[list of files]
kfreebsd-i386	2.3.1+dfsg-3	270.3 kB	464.0 kB	[list of files]
m68k (unofficial port)	2.2.1-1	221.2 kB	532.0 kB	[list of files]
mips	2.3.1+dfsg-3	266.0 kB	516.0 kB	[list of files]
mipsel	2.3.1+dfsg-2	269.8 kB	528.0 kB	[list of files]
powerpc	2.3.1+dfsg-3	269.0 kB	506.0 kB	[list of files]
powerpcspe (unofficial port)	2.2.3-1	112.8 kB	412.0 kB	[list of files]
s390	2.3.1+dfsg-3	271.3 kB	512.0 kB	[list of files]
s390x	2.3.1+dfsg-3	280.9 kB	571.0 kB	[list of files]
sh4 (unofficial port)	2.3.1+dfsg-2	280.1 kB	528.0 kB	[list of files]
sparc	2.3.1+dfsg-2+b1	267.5 kB	508.0 kB	[list of files]
sparc64 (unofficial port)	2.3.1+dfsg-2	267.4 kB	575.0 kB	[list of files]