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DISCONTINUED:openSUSE:11.2:Update
openbabel
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File openbabel.changes of Package openbabel
------------------------------------------------------------------- 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. ------------------------------------------------------------------- Tue Jul 22 14:13:26 CEST 2008 - dmueller@suse.de - cripple tarball to remove binary dll's we don't need (bnc#411171) ------------------------------------------------------------------- Sat Jul 19 12:43:49 CEST 2008 - dmueller@suse.de - various fixes, fix library package name ------------------------------------------------------------------- Wed Jul 9 16:02:10 CEST 2008 - dmueller@suse.de - review last change ------------------------------------------------------------------- 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 ------------------------------------------------------------------- Sun Oct 21 12:44:24 CEST 2007 - dmueller@suse.de - gcc 4.3 fixes ------------------------------------------------------------------- Tue Oct 9 01:07:21 CEST 2007 - dmueller@suse.de - Initial package (2.1.1)
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