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33 Commits

Author SHA1 Message Date
Geoffrey Hutchison
3e71f5a35b Update website to openbabel.org (long overdue). 2010-10-10 01:24:39 +00:00
Noel O'Boyle
afb12d1eb7 2009-09-21 Noel O'Boyle <baoilleach@gmail.com> 
* scripts/*: Copied + pasted the scripts directory from 22x as a number
	of commits were never merged.
 2009-09-21 11:12:00 +00:00
Geoffrey Hutchison
fdcd45b468 Merge of svn commits r2707, 2711, 2713, 2717 from 2.2 release branch. 2009-03-23 02:13:53 +00:00
Noel O'Boyle
d7b9f0a1c6 Updated instructions for using Java bindings on Linux 2008-05-24 18:18:27 +00:00
Geoffrey Hutchison
889fba2d20 * scripts/java/OBTest.java: Bring back test program. 
* scripts/openbabel-java.i, scripts/openbabel-perl.i,
        scripts/openbabel-ruby.i: Fix script bindings. Now compile
        cleanly. Perl still needs work to pass tests.

        * include/openbabel/math/spacegroup.h, include/openbabel/plugin.h:
        Minor updates for SWIG compatibility.
 2008-05-16 21:07:13 +00:00
Geoffrey Hutchison
deb1c82abd Remove Java interface from SVN control, to match Python, Perl, and Ruby practice. 2007-11-15 18:48:36 +00:00
Geoffrey Hutchison
858f8a39f9 * Merged in changes from 2.1.x branch. 2007-09-03 20:53:06 +00:00
Geoffrey Hutchison
657e845594 Removing auto-generated SWIG files from trunk 2007-04-19 20:47:06 +00:00
Geoffrey Hutchison
1a078891f2 Merged revisions 1900-1914 via svnmerge from 
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x

........
  r1900 | ghutchis | 2007-03-24 14:17:59 -0400 (Sat, 24 Mar 2007) | 4 lines
  
    * include/openbabel/atom.h, src/atom.cpp: Change SetVector to
    const parameter.
........
  r1901 | ghutchis | 2007-03-25 09:16:53 -0400 (Sun, 25 Mar 2007) | 2 lines
  
  Fix missing Makefile updates when I removed MMFF94 parameter files.
........
  r1902 | timvdm | 2007-03-25 09:38:42 -0400 (Sun, 25 Mar 2007) | 2 lines
  
  removed unused code from forcefield.cpp
........
  r1903 | ghutchis | 2007-03-25 11:46:16 -0400 (Sun, 25 Mar 2007) | 2 lines
  
  Removed unused mmff94validate (no MMFF94 support, so no reason to keep for 2.1)
........
  r1904 | ghutchis | 2007-03-26 11:37:13 -0400 (Mon, 26 Mar 2007) | 4 lines
  
    * tools/obprop.cpp (main): Fix PR#1688251 with while/for loop on
    CML files. Thanks to Tapani Kinnunen for the report.
........
  r1905 | ghutchis | 2007-03-26 11:41:08 -0400 (Mon, 26 Mar 2007) | 4 lines
  
    * src/formats/mol2format.cpp: Fix problem reported by Noel with
    "USER_CHARGES" appearing instead of Gasteiger.
........
  r1906 | ghutchis | 2007-03-26 11:41:28 -0400 (Mon, 26 Mar 2007) | 3 lines
  
    * src/data.cpp, src/groupcontrib.cpp: Fix doxygen warnings.
........
  r1907 | ghutchis | 2007-03-26 16:58:44 -0400 (Mon, 26 Mar 2007) | 7 lines
  
    * include/openbabel/groupcontrib.h: Documentation fixes.
  
    * NEWS: Minor fixes.
  
    * doc/*.1, doc/*.html: Documentation updates.
........
  r1908 | ghutchis | 2007-03-26 16:59:12 -0400 (Mon, 26 Mar 2007) | 2 lines
  
  Minor doc fix.
........
  r1909 | ghutchis | 2007-03-26 17:00:55 -0400 (Mon, 26 Mar 2007) | 2 lines
  
  Updates for change to OBAtom::SetVector const parameter
........
  r1910 | ghutchis | 2007-03-26 21:59:57 -0400 (Mon, 26 Mar 2007) | 4 lines
  
    * src/obconversion.cpp: Make sure to always return from any
    exception. Otherwise we could crash running code.
........
  r1911 | ghutchis | 2007-03-26 22:00:17 -0400 (Mon, 26 Mar 2007) | 4 lines
  
    * src/formats/mdlformat.cpp: Avoid infinite loop in
    ParseAliasText.
........
  r1912 | ghutchis | 2007-03-26 22:00:35 -0400 (Mon, 26 Mar 2007) | 3 lines
  
    * src/formats/acrformat.cpp: Minor formatting change.
........
  r1913 | ghutchis | 2007-03-26 22:08:00 -0400 (Mon, 26 Mar 2007) | 7 lines
  
    * test/Makefile.am, test/Makefile.in, test/wrapper.sh: Add
    inchiwrite tests to suite.
  
    * test/inchiwrite.cpp, test/inchi.pl: Formatting to integrate into
    Perl "prove" test suite.
........
  r1914 | ghutchis | 2007-03-29 15:31:57 -0400 (Thu, 29 Mar 2007) | 4 lines
  
          * scripts/: Updated interface wrappers, including new Java
          README. (Java is confirmed to work on Mac OS X.)
........
 2007-04-13 18:57:13 +00:00
Geoffrey Hutchison
67790a7a4e Updated with recent changes (including list of available formats.) 2007-03-23 18:55:34 +00:00
Geoffrey Hutchison
9517b6b0d6 Updated for recent library changes. 2007-03-15 00:02:18 +00:00
Geoffrey Hutchison
7078f7c5a8 Added test program. 2007-03-13 12:21:48 +00:00
Geoffrey Hutchison
250f0f5b7c Regenerated from recent plugin and force field changes. 2007-02-26 21:51:27 +00:00
Geoffrey Hutchison
6369377128 Fix Java compile from previous revision. 2007-02-20 15:27:03 +00:00
Geoffrey Hutchison
bb3c908eed * scripts/*.i, scripts/*: Add access to OBForceField classes and methods. 2007-02-20 15:05:35 +00:00
Geoffrey Hutchison
5ac27fb442 Updates with DataSource => DataOrigin 2007-02-12 16:15:46 +00:00
Noel O'Boyle
a697b20c0a Regenerating bindings for scripting languages 2007-02-08 20:06:59 +00:00
Noel O'Boyle
51d76550c9 Removed %apply of OUTPUT in the script interface files, and regenerated the bindings 2007-02-05 20:19:01 +00:00
Geoffrey Hutchison
d0470afd50 Updates after documentation changes. 2007-01-16 05:25:18 +00:00
Noel O'Boyle
d18872df68 * scripts/openbabel-[python,java,perl,ruby].i: Added ability to 
handle
	the new pluginiter.h, and in particular, its use in
	OBFingerprint.Iter. Also, regenerated all of the dependent 
files.

	* scripts/openbabel-python.i: Removed python code added on 
2006-12-20
	to set BABEL_DATADIR as it actually had no effect.
 2007-01-06 18:19:41 +00:00
Geoffrey Hutchison
9d2edcdea1 Regenerate Makefiles to eliminate some build problems. 2007-01-04 13:49:27 +00:00
Geoffrey Hutchison
abc1f2ead3 Updates for recent changes. 2006-12-28 19:51:38 +00:00
Geoffrey Hutchison
3b3e9be82b Updates for Java targets. 2006-12-15 15:36:18 +00:00
Geoffrey Hutchison
9d98c5e948 Fixed Java (JNI) interfaces to compile cleanly. Updated other SWIG interfaces. 2006-12-14 23:17:34 +00:00
Geoffrey Hutchison
b47b3c689d * scripts/: Regenerated files based on Noel's changes today. 2006-12-13 19:43:43 +00:00
Geoffrey Hutchison
0afe511e34 * include/openbabel: New directory for public headers. Ensures 
internal and external code use the same 
  #include <openbabel/header.h> syntax.
 2006-12-10 13:56:00 +00:00
Geoffrey Hutchison
6bb194a602 * scripts/: Added fingerprint.h header for direct access to 
OBFingerprint classes.
 2006-12-08 00:05:39 +00:00
Geoffrey Hutchison
aa011ebe45 * scripts/*: Cleanups and fixes, including for compilation 
problems with Perl. (Derives from some macro expansion for THR.)
 2006-12-02 18:56:04 +00:00
Geoffrey Hutchison
ddd3f40be1 * scripts/*: Regenerate for continuing API changes (e.g., vector3, 
etc.)
 2006-11-27 22:16:08 +00:00
Geoffrey Hutchison
8dad311517 * src/atom.h, src/base.h, src/bond.h, src/residue.h, src/mol.h, 
src/ring.h, src/mol.cpp, src/base.cpp, src/obiter.h: Remove
  OBNodeBase, OBEdgeBase, and OBGraphBase classes, contributed by
  Gerd Menche.

  * tools/obprop.cpp: Ditto. Example of changing iterators to new format.

  * scripts/*: Updated based on above changes.
 2006-11-20 18:43:41 +00:00
Geoffrey Hutchison
3e4bd6ae3c Updated with automated Java generation and SWIG 1.3.30. 2006-11-06 17:44:10 +00:00
Geoffrey Hutchison
9519c444ec Reorganized names 2006-11-03 22:30:38 +00:00
Geoffrey Hutchison
07164cb7be * scripts/*: Split openbabel.i into individual copies for each 
language.

  * scripts/java/*: Initial attempt at a java interface from SWIG. Untested.
 2006-11-03 22:23:31 +00:00