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42 Commits
Author SHA1 Message Date
Noel O'Boyle f96f03580e Update bindings for lack of ChiralData 2019-04-16 09:21:03 +01:00
Noel O'Boyle 7330eff772 Update bindings for lack of rand.h 2019-04-15 20:54:45 +01:00
Noel O'Boyle 3b63eed7b2 Update bindings for changes to headers 2019-04-14 21:16:00 +01:00
Noel O'Boyle 71128d38a8 Revert "Remove outdated stereo code" 2019-04-07 17:57:22 +01:00
Noel O'Boyle 7cc1d51331 Update bindings for lack of ChiralData 2019-03-17 20:20:43 +00:00
Noel O'Boyle 65074163ee Compiling the Python bindings (at least) failed as OBBitVec was not yet defined. I've moved it before the mol.h include. 2018-01-10 20:39:37 +00:00
Noel O'Boyle bb4bc5f521 Update bindings 2017-12-28 21:02:27 +00:00
Noel O'Boyle a170a4e5ad Fix comment symbol in swig interfaces 2016-06-25 21:08:13 +01:00
Noel O'Boyle 1e87704d58 Update Java, Perl and Python bindings to work without Eigen installed. More bindings to come.~ 2013-11-26 14:03:24 +00:00
Noel O'Boyle 46426d64b5 Fix for Eigen problems with the bindings reported by Reinis Danne on openbabel-devel. Now supports Eigen3 as well as Eigen2. 2012-09-27 19:03:59 +00:00
Tim Vandermeersch b4a88c3281 Move include/openbabel/stereo/python.h to 
include/openbabel/stereo/bindings.h. Move stereo bindings code to
scripts/stereo.i and update openbabel-python.i and openbabel-java.i
 2012-08-08 13:34:31 +00:00
Noel O'Boyle b5410f95ce openbabel-csharp.i, openbabel-java.i: Update the java and csharp bindings to avoid warnings. 2012-06-09 13:52:19 +00:00
Noel O'Boyle baee593b55 openbabel-java.i, openbabel-python.i: Synch the Python and Java interface files. 2011-06-10 08:39:44 +00:00
Noel O'Boyle 8dcbbaaa45 scripts/openbabel-java.i: Re-enable vector::size() for Java bindings. This shouldn't have been disabled. 2010-12-30 20:55:40 +00:00
Noel O'Boyle 94516aa761 scripts/openbabel-java.i: Get rid of warnings when building the Java bindings on Windows. 2010-11-29 14:29:21 +00:00
Noel O'Boyle a50a1c8482 Get rid of warning messages when compiling the Java bindings. 2010-06-01 19:53:56 +00:00
Noel O'Boyle 5c81329d4c 2010-05-11 Noel O'Boyle 
* scripts/CMakeLists.txt, openbabel-java.i, openbabel-python.i: Bring
	the Java bindings back to life. Bring the python and java SWIG
	interface files into synch. More to be done here.
 2010-05-11 11:30:00 +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
Tim Vandermeersch 67e3cc113b Merged revisions 3131,3133-3135 via svnmerge from 
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-2-x

........
  r3131 | timvdm | 2009-07-07 17:24:36 +0200 (Tue, 07 Jul 2009) | 2 lines
  
  Add pH parameter to babel's command line -p option (e.g. -p 1, -p 7.4, -p 14)
........
  r3133 | chrismorl | 2009-07-08 10:32:20 +0200 (Wed, 08 Jul 2009) | 1 line
  
  Small change to parsing of Gaussformat to prevent crash with some files
........
  r3134 | chrismorl | 2009-07-08 10:38:54 +0200 (Wed, 08 Jul 2009) | 1 line
  
  Update MSVC build files and OB version
........
  r3135 | baoilleach | 2009-07-08 16:55:42 +0200 (Wed, 08 Jul 2009) | 4 lines
  
  2009-07-08  Noel O'Boyle  <baoilleach@gmail.com>
  
  	* scripts/openbabel-java.i: Added support for foreach loops using the
  	Iterators
........
 2009-07-18 11:28:12 +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 67c55618c4 * src/formats/adfformat.cpp, src/formats/t41data.h: Initial import 
of Molekel Tape41 support for ADF.
 2008-05-05 23:15:29 +00:00
Noel O'Boyle 9363e2e8bc Updating Java bindings to the same as Python...doesn't compile though. 2008-01-30 13:52:57 +00:00
Noel O'Boyle 72b9f5011d Merged changes to the Python SWIG interface to the other scripting languages. Haven't yet been able to test (am trying to set up a VM with a decent amount of RAM...) 2008-01-20 17:55:57 +00:00
Geoffrey Hutchison 858f8a39f9 * Merged in changes from 2.1.x branch. 2007-09-03 20:53:06 +00:00
Geoffrey Hutchison 2b8127c377 Fix UNIX builds of SVN trunk: 
* */Makefile.in: Regenerate UNIX build files.

  * src/plugin.cpp: Make sure to #include <iterator> to solve GCC
  compile problem. 

  * src/descriptor.cpp: Change _isnan to IsNan, as discussed on the
  list to solve GCC compile problem.

  * scripts/*: Updated to compile. May have removed functionality
  because of plugin changes.

  * tools/obminimize.cpp, tools/obgen.cpp, tools/obenergy.cpp:
  Switch to OBPlugin::List().
 2007-05-22 14:55:46 +00:00
Noel O'Boyle 174b5452bf * SWIG interface files: Added template for vectors of strings 
* pybel.py: Added informats and outformats, dictionaries corresponding
	to the supported input and output format
 2007-05-12 11:45:39 +00:00
Geoffrey Hutchison 56f11e72f9 * scripts/*.i: Added casting from OBGenericData to OBUnitCell. 2007-05-08 17:04:53 +00:00
Noel O'Boyle 503b33dc4a 2007-05-08 Noel O'Boyle <baoilleach@gmail.com> 
* scripting interfaces: added a template for a vector of OBRing*
	which is required for OBMol.GetSSSR()
 2007-05-08 13:03:30 +00:00
Noel O'Boyle 8270b862df 2007-05-08 Noel O'Boyle <baoilleach@gmail.com> 
* scripting interfaces: added a method to cast OBGenericData to
	OBPairData
	* pybel: added dictionary-like support for accessing molecule data,
	and updated the tests and the API documentation
 2007-05-08 12:33:05 +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
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
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 9d98c5e948 Fixed Java (JNI) interfaces to compile cleanly. Updated other SWIG interfaces. 2006-12-14 23:17:34 +00:00
Noel O'Boyle b2528f043e * scripts/openbabel-[python,ruby,java,perl].i: Updated to include all 
iterators in obiter.h. Note: there is a problem getting
	OBMolPairIter to work even if std_pair.i is included and a template
	<int, int> created (compile of openbabel_python.cpp fails in this case
	so these additions have not been included).
 2006-12-14 13:15:31 +00:00
Noel O'Boyle d3783a87a9 * scripts/openbabel-[python,ruby,java,perl].i: Tidied up the 
references to classes in obiter.h (e.g. there's no such thing
	as OBResidueBondIter). Added some comments. Added wrappers for Python
	to allow iteration over atoms in a molecule, etc.
	This involved renaming the original OB method, and replacing
	it by a Python class implementing the iterator protocol.
 2006-12-13 13:29:36 +00:00
Noel O'Boyle f95f7182df * scripts/openbabel-[python,ruby,java,perl].i: Added a line to 
create a vector of unisigned ints, required to use the Fingerprint
	class. Also, added lines to prevent warnings due to shadowed classes
	in obiter.h.
 2006-12-12 12:48:54 +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 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 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