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[ Source: openbabel  ]

Package: openbabel (2.2.3-1build1) [universe]

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Maintainer:

Please consider filing a bug or asking a question via Launchpad before contacting the maintainer directly.

Original Maintainers (usually from Debian):

  • Debichem Team (Mail Archive)
  • Michael Banck
  • Daniel Leidert (dale)

It should generally not be necessary for users to contact the original maintainer.

External Resources:

Similar packages:

Chemical toolbox utilities

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows 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
 * obprop: Print standard molecular properties
 * obfit: Superimpose two molecules based on a pattern
 * obrotamer: Generate conformer/rotamer coordinates
 * obchiral: Print molecular chirality information
 * obrotate: Rotate dihedral angle of molecules in batch mode

Other Packages Related to openbabel

  • depends
  • recommends
  • suggests
  • dep: libc6 (>= 2.4)
    Embedded GNU C Library: Shared libraries
    also a virtual package provided by libc6-udeb
  • dep: libgcc1 (>= 1:4.1.1)
    GCC support library
  • dep: libopenbabel3
    Chemical toolbox library
  • dep: libstdc++6 (>= 4.4.0)
    The GNU Standard C++ Library v3
  • dep: zlib1g (>= 1:1.1.4)
    compression library - runtime

Download openbabel

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 109.1 kB480.0 kB [list of files]
i386 106.0 kB464.0 kB [list of files]