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openbabel package

openbabel 2.3.0+dfsg-3ubuntu1 source package in Ubuntu

Changelog

openbabel (2.3.0+dfsg-3ubuntu1) precise; urgency=low

  * Merge with Debian; remaining changes:
    - Don't build the openbabel-gui package.

openbabel (2.3.0+dfsg-3) unstable; urgency=low

  * debian/rules: Reintroduce running of test suite, but ignore failures.
  * debian/patches/vaspformat_frequencies.patch: New patch, adds parsing of
    frequencies to VASP format.
 -- Matthias Klose <email address hidden>   Tue, 18 Oct 2011 15:29:11 +0200

Upload details

Uploaded by:
Matthias Klose
Uploaded to:
Precise
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Low Urgency

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Series Pocket Published Component Section

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File Size SHA-256 Checksum
openbabel_2.3.0+dfsg.orig.tar.gz 10.5 MiB 274720303e455e9c87ede362d7185fcaeaa40eb9028c7fb091e8324221fbd8fc
openbabel_2.3.0+dfsg-3ubuntu1.debian.tar.gz 12.7 KiB 82caf12eb1581d3151ebec557f2d6192fa979efde52a0c8ad4b03b56e243b7ba
openbabel_2.3.0+dfsg-3ubuntu1.dsc 1.8 KiB d8aa17579f92c30cd8985517dbb7082bbb84bdc6a473f03d993032922b775eeb

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Binary packages built by this source

libchemistry-openbabel-perl: Chemical toolbox library (perl bindings)

 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 contains the Perl binding.

libopenbabel-dev: Chemical toolbox library (development files)

 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 contains the static library and the header files.

libopenbabel-doc: Chemical toolbox library (documentation)

 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 contains the library documentation.

libopenbabel4: Chemical toolbox library

 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 contains the shared library.

openbabel: Chemical toolbox utilities (cli)

 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
  *

python-openbabel: Chemical toolbox library (python bindings)

 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 contains the Python binding.