openbabel 2.3.2+dfsg-1.1 source package in Ubuntu
Changelog
openbabel (2.3.2+dfsg-1.1) unstable; urgency=low * Non-maintainer upload. * Replace libeigen2-dev by libeigen3-dev. (Closes: #726179) -- Anton Gladky <email address hidden> Thu, 16 Jan 2014 19:06:26 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Trusty | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
openbabel_2.3.2+dfsg-1.1.dsc | 2.4 KiB | e74a710f24468a7a1b24a63d7e00a0ac070ac5cfb33520ecbc58e42a46151fcc |
openbabel_2.3.2+dfsg.orig.tar.gz | 15.0 MiB | 0ba6a814f3ffe6413bf7b0e941d0a970b7e3f77caf886f9dd0f0cbea03fd7b62 |
openbabel_2.3.2+dfsg-1.1.debian.tar.xz | 13.4 KiB | 314cdc39a79e7bb2265280f67407e3a630a2933e14a2e2d58d723428e1d4d02e |
Available diffs
No changes file available.
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 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 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.
- libopenbabel4: No summary available for libopenbabel4 in ubuntu utopic.
No description available for libopenbabel4 in ubuntu utopic.
- 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:
* 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
- 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.
- python-openbabel: No summary available for python-openbabel in ubuntu utopic.
No description available for python-openbabel in ubuntu utopic.