File openbabel.changes of Package openbabel
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Mon Aug 5 18:04:00 UTC 2013 - hrvoje.senjan@gmail.com
- enable CMAKE_SKIP_INSTALL_RPATH option so RPATH is ommited from
install tree
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Tue Nov 20 17:23:54 UTC 2012 - nico.kruber@gmail.com
- Fix the SLES build (%make_install is not expanded on SLES)
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Thu Apr 5 08:13:07 UTC 2012 - coolo@suse.com
- add -32bit libs for avogadro
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Fri Mar 23 20:02:36 UTC 2012 - dhall@wustl.edu
- Add python bindings
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Tue Nov 29 01:55:33 CET 2011 - ro@suse.de
- determine arch suffix from _lib macro
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Tue Oct 18 00:17:21 UTC 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
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Sat Jun 18 10:52:25 UTC 2011 - dhall@wustl.edu
- use rpm %ifarch
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Fri Jun 17 23:55:56 UTC 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.
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Mon Sep 13 00:54:59 UTC 2010 - cristian.rodriguez@opensuse.org
- Do not include build dates in binaries.
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Sat Sep 11 17:16:44 UTC 2010 - alinm.elena@gmail.com
- added pkg-config to remove the error during the build
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Sat Sep 11 09:03:40 UTC 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-
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Sat Jul 25 23:48:41 CEST 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.
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Tue Jul 22 14:13:26 CEST 2008 - dmueller@suse.de
- cripple tarball to remove binary dll's we don't need (bnc#411171)
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Sat Jul 19 12:43:49 CEST 2008 - dmueller@suse.de
- various fixes, fix library package name
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Wed Jul 9 16:02:10 CEST 2008 - dmueller@suse.de
- review last change
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Wed Jul 9 15:52:31 CEST 2008 - cniehaus@kde.org
- update to OpenBabel 2.2.0:
* http://openbabel.org/wiki/Open_Babel_2.2.0
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Sun Oct 21 12:44:24 CEST 2007 - dmueller@suse.de
- gcc 4.3 fixes
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Tue Oct 9 01:07:21 CEST 2007 - dmueller@suse.de
- Initial package (2.1.1)
