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| Name: openbabel | Distribution: openSUSE Leap 16.0 |
| Version: 3.1.1 | Vendor: openSUSE |
| Release: lp160.1.6 | Build date: Tue Jul 18 10:29:25 2023 |
| Group: Development/Libraries/C and C++ | Build host: reproducible |
| Size: 1377798 | Source RPM: openbabel-3.1.1-lp160.1.6.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://openbabel.org | |
| Summary: A chemistry toolbox | |
Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. This package contains the command-line utility, which is intended to be used as a replacement for the original babel program, to translate between various chemical file formats as well as a wide variety of utilities to foster development of other open source scientific software.
GPL-2.0-only
* Tue Jul 18 2023 Andreas Schwab <schwab@suse.de>
- Skip problematic tests and increase timeout on riscv64
* Fri Aug 26 2022 Antoine Belvire <antoine.belvire@opensuse.org>
- Don't define %upstream version from %version: %upstream_version
is used in Source tag and osc download service does not evaluate
%() nor %{lua:} in Source tags for security reasons.
- Drop entirely baselibs.conf: 32bit libraries seem unnecessary.
* Tue Aug 23 2022 Antoine Belvire <antoine.belvire@opensuse.org>
- Remove libinchi0 from baselibs.conf: Bundled inchi is not built
anymore.
* Sun Aug 14 2022 Antoine Belvire <antoine.belvire@opensuse.org>
- Update to version 3.1.1:
* Fixes for packaging.
* No features or significant bug fixes were involved.
- Changes from version 3.1.0:
* This version represents additional API and is
backwards-compatible with the 3.0 release.
* For a full list of changes, see:
https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob310.html
- Changes from version 3.0.0:
* This release represents a major update and is strongly
recommended for all users.
* It also removes deprecated components and breaks the API in a
few places. For information on migrating from the previous
version, please see:
https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0
* A sample of major new features:
+ Code for handling implicit hydrogens and kekulization has
been entirely replaced. As well as being accurate, the new
approach is much faster.
+ Speed of reading and writing SMILES has been improved by
more than 50-fold.
+ Removal of the old 'babel' binary in favor of the newer
'obabel' command-line tool.
+ New improved fragment-based 3D coordinate generation code.
+ New API for handling reactions stored as molecules (e.g.
Reaction InChI, etc.).
+ New API for copying part of an OBMol as a substructure.
+ Support for Maestro file format.
* For a full list of changes, see:
https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob300.html
- Remove upstreamed patches:
* fix_narrowing.patch
* fix_yasara.patch
- Add patches:
* openbabel-3.1.1-test-python3-escape-chars.patch: Fix python
test failure (gh#openbabel/openbabel#2217).
* openbabel-3.1.1-test-python3-imports.patch: Fix ImportError in
python tests (gh#openbabel/openbabel!2378).
* openbabel-3.1.1-version-number.patch: Fix version number.
* openbabel-3.1.1-gcc-12.patch: Fix build with GCC 12
(gh#openbabel/openbabel!2493).
* openbabel-3.1.1-wx-stl-compat.patch: Fix GUI build against
wxWidgets compiled with STL (gh#openbabel/openbabel!2527).
- Build against system's inchi library instead of the bundled one.
- Add maeparser-devel as build dependency: Needed for Maestro
support.
- Update subpackages:
* Compile and package GUI.
* Move plugins from CLI package (i.e. main package) to library
package: They should be available to other library clients
without requiring the CLI tools.
* Move data files from CLI package to library package: Some are
required by the library, some are required by its plugins,
let's move everything to library package for now.
- Drop __DATE__ and __TIME__ tweaks for reproducibility: These GCC
macros now use SOURCE_DATE_EPOCH.
- Enable tests.
* Mon Mar 30 2020 Martin Pluskal <mpluskal@suse.com>
- Modernise spec file
- Drop old conditionals
- Use ninja as builder
- Build only python3 bindings
* Wed May 16 2018 guillaume.gardet@opensuse.org
- Backport https://github.com/openbabel/openbabel/commit/e26491
* fix_narrowing.patch
- Backport https://github.com/openbabel/openbabel/commit/8d707b
* fix_yasara.patch
* Sun May 13 2018 wbauer@tmo.at
- Don't delete command line tools, include them in the main package
as with openbabel < 2.4
- Pass -ULIB_INSTALL_DIR to unset this var, the %cmake macro sets
it to %{_libdir} resulting in a duplicate /usr in the module
search path which causes the plugins not to be found (boo#997190)
* Wed Feb 21 2018 wbauer@tmo.at
- Provide/Obsolete libopenbabel-devel for compatibility
* Sun Feb 18 2018 jengelh@inai.de
- Fix RPM groups. Update descriptions.
* Sat Feb 03 2018 wbauer@tmo.at
- Force python2 by passing -DPYTHON_EXECUTABLE=%{_bindir}/python2
to cmake to fix build on Tumbleweed
* Mon Feb 06 2017 mailaender@opensuse.org
- build with wxWidgets support
- add baselibs.conf
- enable python support (for real now)
- add libinchi0 and openbabel sub packages
- correct the .so version suffix for libopenbabel
- Drop openbabel-2.3.1-no-build-date.patch
* Sun Nov 20 2016 aloisio@gmx.com
- Update to version 2.4.1, see
https://sourceforge.net/projects/openbabel/files/openbabel/2.4.0
for changelog
- Dropped cripple_source.sh
- Replaced openbabel-2.2.3-no-build-date.patch with
sed regex
- Dropped build-checks.diff due to significant source
changes
- Dropped python-installdir.patch (included upstream)
- Dropped openbabel-gcc5.patch (included upstream)
* Sun Jun 19 2016 schwab@suse.de
- openbabel-gcc6.patch: remove obsolete hunk
* Fri Jun 17 2016 martin.liska@suse.com
- Fix errors seen by 02-check-gcc-output script.
* Thu Jun 16 2016 tchvatal@suse.com
- Version update to 2.3.2 and cripple the tarball
* various small bugfixes, the git is far away from this but
upstream seems not to do releases
* Add patch to properly install bindings to right location:
+ python-installdir.patch
* Thu Jun 16 2016 mliska@suse.cz
- Add patch to build with gcc6 openbabel-gcc6.patch
* Fri Jun 19 2015 dimstar@opensuse.org
- Add openbabel-gcc5.patch: Fix build with gcc5.
* Mon Aug 05 2013 hrvoje.senjan@gmail.com
- enable CMAKE_SKIP_INSTALL_RPATH option so RPATH is ommited from
install tree
* Tue Nov 20 2012 nico.kruber@gmail.com
- Fix the SLES build (%make_install is not expanded on SLES)
* Thu Apr 05 2012 coolo@suse.com
- add -32bit libs for avogadro
* Fri Mar 23 2012 dhall@wustl.edu
- Add python bindings
* Tue Nov 29 2011 ro@suse.de
- determine arch suffix from _lib macro
* Tue Oct 18 2011 dhall@wustl.edu
- updated to OpenBabel 2.3.1
* Better support for unknown stereochemistry, including a "wobbly" bond in 2D depiction.
* Many fixes for rare bugs with stereochemical conversions, including unusual valences.
* Significantly improved 2D depiction code, improving performance and cis/trans stereochemical accuracy
* Added support for direct 2D depiction to PNG files using the Cairo library, if available.
* PNG files from Open Babel contain molecular information and can be read to give the MDL Molfile.
* SVG files with 2D depiction can now include a grid of molecules with embedded JavaScript to zoom and scroll.
* Molecular formulas now include the total charge (e.g., HCO2-)
* Added the EEM partial charge model from Bultinck, et. al.
* Fixed problems with FastSearch databases larger than 4GB, now checking for large files.
* Improved performance with force field minimization, particularly the UFF and GAFF methods.
* Several MMFF94 atom typing bugs fixed.
* Updated GAFF parameters from the AmberTools distribution.
* Improvements in 3D coordinate generation, particularly more accurate sp3 bond angles
* Fixed tests for auto-typing molecules with force fields when running through different isomers.
* Improvements in scripting bindings, particularly Python, Ruby, and Java
* Pybel now uses the built-in 2D depiction, and no longer needs OASA.
* Added initial support for MM3 atom typing with the Tinker package
* Significant bug fixes for the PDBQT format.
* Reading FASTA files can now generate 3D coordinates for single-stranded DNA in addition to the default double-strand.
* Support for reading/writing unit cell information from MOPAC files.
* Support for re-numbering SMILES by specifying the first and last atoms with -xf and -xl flags.
* Better support for InChI -> InChI key generation by direct conversion, rather than re-perception of the InChI.
* Fix for rare stack overflow crash in SMARTS perception.
* Improved UNIX man pages.
* Many bug fixes and small enhancements
* New File Formats
* Import and Export:
* Gromacs GRO
* Import:
* ABINIT
* XCrySDen XSF
* Export:
* InChI Key
* Sat Jun 18 2011 dhall@wustl.edu
- use rpm %ifarch
* Fri Jun 17 2011 dhall@wustl.edu
- Updated to OpenBabel 2.3.0
* Completely rewritten stereochemistry perception, including support
for tetrahedral, square planar, and higher-order stereochemistry.
* Dramatically improved canonicalization algorithm (Note that in general, canonical SMILES have changed since the 2.2.x release.)
* 2D depiction, including SVG vector graphics generation using code from MCDL.
* New Spectrophore generation, contributed by Silicos NV.
* New ChargeMethod API including support for partial charge assignment
from Gasteiger, MMFF94, QEq, QTPIE methods and plugin interface for
adding more.
* Improved 3D coordinate generation.
* New conformer generation framework, including support for diverse
conformer generation and genetic algorithm lowest-energy searching.
* Improved user documentation.
* Improved aromaticity / Kekule bond assignment.
* Improved unit test suite using the CMake-based CTest program.
* Improved support for crystallographic unit cells (e.g., in CIF format).
* Improved UFF force field method, including hypervalent 5, 6, 7 and higher coordination numbers.
* Support for the GAFF (Generalized Amber Force Field) method.
* Support for reading geometry optimizations as multiple conformers
from Gaussian, GAMESS-US, and other quantum chemistry packages.
* Support for reading molecular orbital energies from quantum chemistry formats.
* Several memory leaks fixed.
* Fixed many compiler warnings.
* Fixed support for MinGW and Cygwin environments.
* Fixed bugs with Gaussian 09 output files.
* Latest released version of the InChI library (1.0.3) generating standard InChI.
* Many more bug fixes and small feature improvements.
* Mon Sep 13 2010 cristian.rodriguez@opensuse.org
- Do not include build dates in binaries.
* Sat Sep 11 2010 alinm.elena@gmail.com
- added pkg-config to remove the error during the build
* Sat Sep 11 2010 alinm.elena@gmail.com
- Updated to OpenBabel 2.2.3
* Improved Java interface
* Many fixes to the fingerprint code
* Added support of the pH parameter to the GUI
* Several bug fixes and small enhancements-
* Sat Jul 25 2009 beineri@opensuse.org
- update to OpenBabel 2.2.2:
* Fixed many stereochemistry errors when reading/writing SMILES.
* Significantly improved aromaticity and Kekule bond assignment.
* Improved 2D -> 3D coordinate generation
* Improved coordinate generation using --gen3d command-line operation
* Improved performance for coordinate generation.
* New --fillUC command-line operation for babel.
* Fixes to pH-dependent hydrogen addition.
* Added support for reading vibrational data from Molden, Molpro,
and NWChem output files.
* Updated atomic radii from recent theoretical calculations.
* Fixed bug when reading gzip-compressed Mol2 or XML files.
* Close files after an error. Fixes a bug with Pybel where files
would remain open.
* New File Formats Import & Export:
- Molpro input and output.
- VASP coordinate files (CONTCAR and POSCAR).
- update to OpenBabel 2.2.1:
* Added support for MACCS fingerprints.
* Many fixes and enhancements to the force field code.
* Improved 3D coordinate generation, particularly with ring fragments.
* Fixed a variety of PDB import errors with atom types.
* Added support for reading charges and radii from PQR file formats.
* Added support for reading and writing unit cells in PDB formats.
* New "output" file format for taking generic ".out", ".log", and
".dat" files and reading with appropriate file type based on contents.
* Added improved error handling/reporting when unable to load file formats.
* Improved CIF file format support.
* Generic "output" format for reading from quantum chemistry files.
* Tue Jul 22 2008 dmueller@suse.de
- cripple tarball to remove binary dll's we don't need (bnc#411171)
* Sat Jul 19 2008 dmueller@suse.de
- various fixes, fix library package name
* Wed Jul 09 2008 dmueller@suse.de
- review last change
* Wed Jul 09 2008 cniehaus@kde.org
- update to OpenBabel 2.2.0:
* http://openbabel.org/wiki/Open_Babel_2.2.0
* Sun Oct 21 2007 dmueller@suse.de
- gcc 4.3 fixes
* Mon Oct 08 2007 dmueller@suse.de
- Initial package (2.1.1)
/usr/bin/obabel /usr/bin/obconformer /usr/bin/obdistgen /usr/bin/obenergy /usr/bin/obfit /usr/bin/obfitall /usr/bin/obgen /usr/bin/obgrep /usr/bin/obminimize /usr/bin/obmm /usr/bin/obprobe /usr/bin/obprop /usr/bin/obrms /usr/bin/obrotamer /usr/bin/obrotate /usr/bin/obspectrophore /usr/bin/obsym /usr/bin/obtautomer /usr/bin/obthermo /usr/bin/roundtrip /usr/share/man/man1/obabel.1.gz /usr/share/man/man1/obchiral.1.gz /usr/share/man/man1/obconformer.1.gz /usr/share/man/man1/obdistgen.1.gz /usr/share/man/man1/obenergy.1.gz /usr/share/man/man1/obfit.1.gz /usr/share/man/man1/obgen.1.gz /usr/share/man/man1/obgrep.1.gz /usr/share/man/man1/obminimize.1.gz /usr/share/man/man1/obprobe.1.gz /usr/share/man/man1/obprop.1.gz /usr/share/man/man1/obrms.1.gz /usr/share/man/man1/obrotamer.1.gz /usr/share/man/man1/obrotate.1.gz /usr/share/man/man1/obspectrophore.1.gz /usr/share/man/man1/obsym.1.gz /usr/share/man/man1/obtautomer.1.gz /usr/share/man/man1/obthermo.1.gz /usr/share/man/man1/roundtrip.1.gz
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