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File openbabel.changes of Package openbabel (Revision 5836a43696bdf8b55428a370fa8bd943)

Currently displaying revision 5836a43696bdf8b55428a370fa8bd943 , Show latest

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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)

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