Source: openbabel
Section: science
Priority: optional
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
XSBC-Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
           Daniel Leidert <dleidert@debian.org>,
           Andrius Merkys <merkys@debian.org>
Build-Depends: cmake,
               debhelper-compat (= 13),
               dh-python,
               doxygen,
               ghostscript,
               graphviz,
               libboost-all-dev,
               libcairo2-dev,
               libcoordgen-dev,
               libeigen3-dev,
               libinchi-dev,
               libmaeparser-dev,
               libperl-dev,
               libwxgtk3.2-dev,
               libxml2-dev,
               pkg-config,
               python3-all,
               python3-dev,
               python3-setuptools,
               rapidjson-dev,
               swig,
               texlive-binaries,
               texlive-latex-base,
               texlive-latex-extra,
               zlib1g-dev
Standards-Version: 4.6.1
Rules-Requires-Root: no
Homepage: https://openbabel.org
Vcs-Browser: https://salsa.debian.org/debichem-team/openbabel
Vcs-Git: https://salsa.debian.org/debichem-team/openbabel.git

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

Package: openbabel-gui
Architecture: any
Depends: ${misc:Depends}, ${shlibs: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 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 contains the openbabel GUI based on wxWidgets.

Package: libopenbabel-dev
Architecture: any
Section: libdevel
Depends: libopenbabel7 (= ${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 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 contains the static library and the header files.

Package: libopenbabel7
Architecture: any
Section: libs
Depends: ${misc:Depends}, ${shlibs:Depends}
Conflicts: libopenbabel4
Replaces: libopenbabel4
Description: Chemical toolbox library
 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 contains the shared library.

Package: libopenbabel-doc
Architecture: all
Section: doc
Depends: libjs-jquery, ${misc:Depends}
Description: Chemical toolbox library (documentation)
 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 contains the library documentation.

Package: python3-openbabel
Architecture: any
Section: python
Depends: ${misc:Depends}, ${python3:Depends}, ${shlibs:Depends}
Provides: ${python3:Provides}
Description: Chemical toolbox library (Python bindings)
 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 contains the Python binding.

Package: libchemistry-openbabel-perl
Architecture: any
Section: perl
Depends: ${misc:Depends}, ${perl:Depends}, ${shlibs:Depends}
Description: Chemical toolbox library (perl bindings)
 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 contains Chemistry::Openbabel, the Perl binding for Open Babel.
