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openbabel package

openbabel 3.1.1+dfsg-6ubuntu3 source package in Ubuntu

Changelog

openbabel (3.1.1+dfsg-6ubuntu3) jammy; urgency=medium

  * Try to re-enable test test/testobconv_writers.py, after upstream proposed
    patch.

 -- Gianfranco Costamagna <email address hidden>  Mon, 17 Jan 2022 21:11:30 +0100

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Uploaded by:
Gianfranco Costamagna
Uploaded to:
Jammy
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

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openbabel_3.1.1+dfsg.orig.tar.xz 20.8 MiB 4c35e6857529d0bc51f5b2b97aeec291d4124773786f4f4409466bef691353d4
openbabel_3.1.1+dfsg-6ubuntu3.debian.tar.xz 20.7 KiB 33f0ea78a83d204a1285f8d847c073eebc40f8b4cebfd886b837bcb04a21e663
openbabel_3.1.1+dfsg-6ubuntu3.dsc 2.8 KiB 25470906ca17e68215b20b1d0346b2eb3e59a7a84e8031b49157ea0d8af40d15

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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 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.

libchemistry-openbabel-perl-dbgsym: debug symbols for libchemistry-openbabel-perl
libopenbabel-dev: 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.

libopenbabel-doc: 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.

libopenbabel7: 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.

libopenbabel7-dbgsym: debug symbols for libopenbabel7
openbabel: 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

openbabel-dbgsym: debug symbols for openbabel
openbabel-gui: 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.

openbabel-gui-dbgsym: debug symbols for openbabel-gui
python3-openbabel: 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.

python3-openbabel-dbgsym: debug symbols for python3-openbabel