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Source: openbabel
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Daniel Leidert <dleidert@debian.org>
Build-Depends: cmake,
debhelper (>> 7.0.50~),
libcairo2-dev,
libeigen3-dev,
libperl-dev,
libwxgtk3.0-dev (>= 3.0.2+dfsg-1ubuntu1),
libxml2-dev,
pkg-config,
python-all-dev (>> 2.6.6-3~),
zlib1g-dev
Standards-Version: 3.9.4
Homepage: http://openbabel.sourceforge.net
Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/openbabel/
Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/openbabel/
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:
* 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
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: libopenbabel4v5 (= ${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: libopenbabel4v5
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: python-openbabel
Architecture: any
Section: python
Depends: ${misc:Depends}, ${python:Depends}, ${shlibs: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 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 the Perl binding.
Package: openbabel-dbg
Architecture: any
Section: debug
Priority: extra
Depends: openbabel (= ${binary:Version}) | openbabel-gui (= ${binary:Version}) | libopenbabel4v5 (= ${binary:Version}) | python-openbabel (= ${binary:Version}) | libchemistry-openbabel-perl (= ${binary:Version}),
${misc:Depends}
Description: Chemical toolbox library (debugging symbols)
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 debugging symbols.
|
