Changelog for libopenbabel-devel-2.3.1-43.2.x86_64.rpm :
Mon Aug 5 14:00:00 2013 hrvoje.senjanAATTgmail.com
- enable CMAKE_SKIP_INSTALL_RPATH option so RPATH is ommited from
install tree

Tue Nov 20 13:00:00 2012 nico.kruberAATTgmail.com
- Fix the SLES build (%make_install is not expanded on SLES)

Thu Apr 5 14:00:00 2012 cooloAATTsuse.com
- add -32bit libs for avogadro

Fri Mar 23 13:00:00 2012 dhallAATTwustl.edu
- Add python bindings

Tue Nov 29 13:00:00 2011 roAATTsuse.de
- determine arch suffix from _lib macro

Tue Oct 18 14:00:00 2011 dhallAATTwustl.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 14:00:00 2011 dhallAATTwustl.edu
- use rpm %ifarch

Fri Jun 17 14:00:00 2011 dhallAATTwustl.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 14:00:00 2010 cristian.rodriguezAATTopensuse.org
- Do not include build dates in binaries.

Sat Sep 11 14:00:00 2010 alinm.elenaAATTgmail.com
- added pkg-config to remove the error during the build

Sat Sep 11 14:00:00 2010 alinm.elenaAATTgmail.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 14:00:00 2009 beineriAATTopensuse.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.