openbabel 2.4.1+dfsg-3build1 source package in Ubuntu
Changelog
openbabel (2.4.1+dfsg-3build1) focal; urgency=medium * No-change rebuild for the perl update. -- Matthias Klose <email address hidden> Fri, 18 Oct 2019 19:37:19 +0000
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Focal
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| openbabel_2.4.1+dfsg.orig.tar.xz | 5.5 MiB | 840da8f6dfbbce33907ea9584d908ef9fe7439a3542bb170d4b44f13335f3415 |
| openbabel_2.4.1+dfsg-3build1.debian.tar.xz | 21.8 KiB | 326c3b37cfc8ce8c4c4d8cf620096ae0adbe993b760d1d96959833355536ab5d |
| openbabel_2.4.1+dfsg-3build1.dsc | 2.6 KiB | cbf19b9a21ca88ee5335809a297c6681e34e6e8601a367817b7568b6b428e0b7 |
Available diffs
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.
- 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.
- libopenbabel5: No summary available for libopenbabel5 in ubuntu focal.
No description available for libopenbabel5 in ubuntu focal.
- 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-dbg: No summary available for openbabel-dbg in ubuntu focal.
No description available for openbabel-dbg in ubuntu focal.
- 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 focal.
No description available for python-openbabel in ubuntu focal.
