Source: openbabel
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
 Daniel Leidert (dale) <daniel.leidert@wgdd.de>
Build-Depends: debhelper (>> 7.0.50~), cmake, zlib1g-dev, libxml2-dev,
 python-support (>= 0.4), python-all-dev, libeigen2-dev, libperl-dev,
 libwxgtk2.8-dev
Standards-Version: 3.9.1
Homepage: http://openbabel.sourceforge.net
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/openbabel/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/openbabel/
DM-Upload-Allowed: yes

Package: openbabel
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: 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
  * 

Package: openbabel-gui
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: Chemical toolbox utilities (graphical user interface)
 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 openbabel GUI based on wxWidgets.

Package: libopenbabel-dev
Architecture: any
Section: libdevel
Depends: libopenbabel4 (= ${binary:Version}), ${misc:Depends}
Suggests: libopenbabel-doc
Description: 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.

Package: libopenbabel4
Architecture: any
Section: libs
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: 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.

Package: libopenbabel-doc
Architecture: all
Section: doc
Depends: ${misc:Depends}
Description: 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.

Package: python-openbabel
Architecture: any
Section: python
Depends: ${shlibs:Depends}, ${python:Depends}, ${misc:Depends}
Provides: ${python:Provides}
Description: 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.

Package: libchemistry-openbabel-perl
Architecture: any
Section: perl
Depends: ${shlibs:Depends}, ${perl:Depends}, ${misc:Depends}
Description: 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.
