openbabel 3.1.1+dfsg-6ubuntu1 source package in Ubuntu
Changelog
openbabel (3.1.1+dfsg-6ubuntu1) impish; urgency=low
* Merge from Debian unstable. Remaining changes:
- Make the autopkg tests more verbose, don't fail on the first failing test.
- Re-enable the tests on arm64.
- Skip the test/testroundtrip.py test on all architectures, times out on the
buildds.
- Skip the testbindings.py and testsym.py tests on non amd64 architectures.
- Skip also test/testobconv_writers.py, they are new tests, fail on
non-amd64 targets (precision issue)
-- Gianfranco Costamagna <email address hidden> Fri, 11 Jun 2021 13:50:33 +0200
Upload details
- Uploaded by:
- Gianfranco Costamagna
- Uploaded to:
- Impish
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| openbabel_3.1.1+dfsg.orig.tar.xz | 20.8 MiB | 4c35e6857529d0bc51f5b2b97aeec291d4124773786f4f4409466bef691353d4 |
| openbabel_3.1.1+dfsg-6ubuntu1.debian.tar.xz | 20.3 KiB | be43aa2fc4520bdabf689dd99692aa3c3adfe305ed618640186ba36d39bc55a1 |
| openbabel_3.1.1+dfsg-6ubuntu1.dsc | 2.8 KiB | 28374d5e851cd480e98a48fc8dc7cf1787eda3a505483b854863e8fbb8356a83 |
Available diffs
Binary packages built by this source
- libchemistry-openbabel-perl: No summary available for libchemistry-openbabel-perl in ubuntu impish.
No description available for libchemistry-
openbabel- perl in ubuntu impish.
- libchemistry-openbabel-perl-dbgsym: debug symbols for libchemistry-openbabel-perl
- libopenbabel-dev: No summary available for libopenbabel-dev in ubuntu impish.
No description available for libopenbabel-dev in ubuntu impish.
- libopenbabel-doc: No summary available for libopenbabel-doc in ubuntu impish.
No description available for libopenbabel-doc in ubuntu impish.
- 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: No summary available for openbabel-gui-dbgsym in ubuntu impish.
No description available for openbabel-
gui-dbgsym in ubuntu impish.
- 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
