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- 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:

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Autobuild autoformatter for 74447

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- use rpm %ifarch

- 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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11.4 source split

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Copy from KDE:Distro:Factory/openbabel based on submit request 50002 from user dirkmueller

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Copy from KDE:Distro:Factory/openbabel based on submit request 47953 from user dirkmueller

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release number sync

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release number sync

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