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[ Source: openbabel  ]

Package: openbabel (2.3.2+dfsg-1.1 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-1.1 244.6 kB655.0 kB [list of files]
amd64 2.3.2+dfsg-1.1 243.2 kB583.0 kB [list of files]
armel 2.3.2+dfsg-1.1 241.3 kB559.0 kB [list of files]
armhf 2.3.2+dfsg-1.1 239.5 kB519.0 kB [list of files]
hppa (unofficial port) 2.3.2+dfsg-1.1 247.9 kB623.0 kB [list of files]
hurd-i386 2.3.2+dfsg-1.1 240.3 kB538.0 kB [list of files]
i386 2.3.2+dfsg-1.1 241.1 kB550.0 kB [list of files]
kfreebsd-amd64 2.3.2+dfsg-1.1 242.7 kB537.0 kB [list of files]
kfreebsd-i386 2.3.2+dfsg-1.1 240.4 kB492.0 kB [list of files]
m68k (unofficial port) 2.3.2+dfsg-1 240.3 kB538.0 kB [list of files]
mips 2.3.2+dfsg-1.1 238.6 kB571.0 kB [list of files]
mipsel 2.3.2+dfsg-1.1 239.4 kB571.0 kB [list of files]
powerpc 2.3.2+dfsg-1.1 239.0 kB547.0 kB [list of files]
powerpcspe (unofficial port) 2.3.2+dfsg-1.1 240.8 kB548.0 kB [list of files]
ppc64 (unofficial port) 2.3.2+dfsg-1.1 240.4 kB611.0 kB [list of files]
s390x 2.3.2+dfsg-1.1 245.8 kB605.0 kB [list of files]
sh4 (unofficial port) 2.3.2+dfsg-1+b2 284.5 kB563.0 kB [list of files]
sparc 2.3.2+dfsg-1.1 235.5 kB569.0 kB [list of files]
sparc64 (unofficial port) 2.3.2+dfsg-1+b1 237.9 kB628.0 kB [list of files]
x32 (unofficial port) 2.3.2+dfsg-1.1 244.2 kB541.0 kB [list of files]