From: <ghu...@us...> - 2011-03-24 00:20:15
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Revision: 4426 http://openbabel.svn.sourceforge.net/openbabel/?rev=4426&view=rev Author: ghutchis Date: 2011-03-24 00:20:08 +0000 (Thu, 24 Mar 2011) Log Message: ----------- Merged revisions 4395,4397-4400,4402,4404-4409,4411-4413,4415,4417-4423 via svnmerge from https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk ........ r4395 | ghutchis | 2011-02-25 16:50:41 -0500 (Fri, 25 Feb 2011) | 2 lines Add support for CNDO-style (Reimers / Hush groups) input files. ........ r4397 | ghutchis | 2011-02-25 16:52:51 -0500 (Fri, 25 Feb 2011) | 3 lines Add initial support for MM3 typing for Tinker, plus reading Tinker XYZ files. (Yea roundtripping!) ........ r4398 | chrismorl | 2011-02-25 17:52:44 -0500 (Fri, 25 Feb 2011) | 1 line Delete hydrogens before constructing PatternFP fingerprints, as discussed by Floriane Montanari and Santi Villalba ........ r4399 | baoilleach | 2011-02-27 10:40:10 -0500 (Sun, 27 Feb 2011) | 1 line openbabel-python.i: Apply patch from My Th (PR3194050) to fix iterators in Python 3. ........ r4400 | baoilleach | 2011-02-27 14:09:20 -0500 (Sun, 27 Feb 2011) | 1 line openbabel-python.i: Apply patch from My Th (PR3194037) to add support for vectors of OBInternalCoord*. ........ r4402 | ghutchis | 2011-02-28 11:20:29 -0500 (Mon, 28 Feb 2011) | 3 lines Make sure to always re-type molecules with Fe and Cu since these depend on formal charges. Patch from Paolo. ........ r4404 | chrismorl | 2011-03-05 10:44:15 -0500 (Sat, 05 Mar 2011) | 1 line GUI menu item to save screen config ........ r4405 | chrismorl | 2011-03-05 10:46:31 -0500 (Sat, 05 Mar 2011) | 1 line rxnformat: add option to output in alias form ........ r4406 | chrismorl | 2011-03-05 10:52:18 -0500 (Sat, 05 Mar 2011) | 1 line Handle aliases like R or R' in element symbol, as output sometimes by ChemDraw ........ r4407 | chrismorl | 2011-03-05 10:57:02 -0500 (Sat, 05 Mar 2011) | 1 line Support for R' aliases. Should have been in previous commit. ........ r4408 | magnuslundborg | 2011-03-07 11:01:03 -0500 (Mon, 07 Mar 2011) | 2 lines Changed check of option 'w' to generate wedges and hashes. Seems to work now, even for complex molecules. ........ r4409 | chrismorl | 2011-03-10 07:04:54 -0500 (Thu, 10 Mar 2011) | 1 line Make S group block in V3000 MDL files be ignored gracefully, rather than causing the conversion to fail. ........ r4411 | ghutchis | 2011-03-14 23:39:25 -0400 (Mon, 14 Mar 2011) | 2 lines Add improved error message proposed by Pascal Muller. ........ r4412 | ghutchis | 2011-03-14 23:41:23 -0400 (Mon, 14 Mar 2011) | 2 lines PR#3203039 -- Fix from Magnus Lundborg -- don't set formal charges on O to zero. ........ r4413 | baoilleach | 2011-03-15 13:11:25 -0400 (Tue, 15 Mar 2011) | 1 line pdbqtformat.cpp: Significant update from Stuart Armstrong that addresses PDBQT bug reports from myself and Felix Grun. ........ r4415 | baoilleach | 2011-03-18 07:33:13 -0400 (Fri, 18 Mar 2011) | 1 line src/formats/*.cpp: Set svn:eol-style to native for 4 formats ........ r4417 | chrismorl | 2011-03-20 18:33:40 -0400 (Sun, 20 Mar 2011) | 1 line In javascript for svg files double click for reload. ........ r4418 | chrismorl | 2011-03-20 18:35:32 -0400 (Sun, 20 Mar 2011) | 1 line In opisomorph change from static to member variables and add noH option ........ r4419 | chrismorl | 2011-03-20 18:46:13 -0400 (Sun, 20 Mar 2011) | 1 line Add ops --align and --largest. Give Deferredformat an immediate callback option. ........ r4420 | chrismorl | 2011-03-21 04:59:21 -0400 (Mon, 21 Mar 2011) | 1 line Forgot to commit ........ r4421 | chrismorl | 2011-03-21 05:09:17 -0400 (Mon, 21 Mar 2011) | 1 line TextFormat writes OBText objects ........ r4422 | chrismorl | 2011-03-21 05:12:45 -0400 (Mon, 21 Mar 2011) | 1 line Remove any existing wedge and hash bonds before re-assigning them in SetWedgeAndHash() ........ r4423 | timvdm | 2011-03-22 14:41:39 -0400 (Tue, 22 Mar 2011) | 2 lines src/depict/depict.cpp: Allow for hydrogens to be placed below or above the heavy atom (e.g. NH in amide). ........ Modified Paths: -------------- openbabel/branches/openbabel-2-3-x/data/superatom.txt openbabel/branches/openbabel-2-3-x/data/svgformat.script openbabel/branches/openbabel-2-3-x/scripts/openbabel-python.i openbabel/branches/openbabel-2-3-x/src/CMakeLists.txt openbabel/branches/openbabel-2-3-x/src/GUI/OBGUI.cpp openbabel/branches/openbabel-2-3-x/src/GUI/OBGUI.h openbabel/branches/openbabel-2-3-x/src/alias.cpp openbabel/branches/openbabel-2-3-x/src/data.cpp openbabel/branches/openbabel-2-3-x/src/depict/depict.cpp openbabel/branches/openbabel-2-3-x/src/fingerprints/finger3.cpp openbabel/branches/openbabel-2-3-x/src/forcefield.cpp openbabel/branches/openbabel-2-3-x/src/formats/mdlformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/mol2format.cpp openbabel/branches/openbabel-2-3-x/src/formats/pdbqtformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/rxnformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/svgformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/textformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/tinkerformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/zindoformat.cpp openbabel/branches/openbabel-2-3-x/src/ops/deferred.h openbabel/branches/openbabel-2-3-x/src/ops/opisomorph.cpp Added Paths: ----------- openbabel/branches/openbabel-2-3-x/src/ops/largest.cpp openbabel/branches/openbabel-2-3-x/src/ops/opalign.cpp openbabel/branches/openbabel-2-3-x/src/ops/opisomorph.h Property Changed: ---------------- openbabel/branches/openbabel-2-3-x/ openbabel/branches/openbabel-2-3-x/scripts/openbabel-mono.i openbabel/branches/openbabel-2-3-x/src/formats/castepformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/dlpolyformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/fhiaimsformat.cpp openbabel/branches/openbabel-2-3-x/src/formats/pdbqtformat.cpp This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |