* scripts/CMakeLists.txt: Place the SWIG-generated files in the
source directory (TODO: Require -DRUN_SWIG for developers). Correct
EQUAL to STREQUAL. Remove unnecessary soft link.
* test/CMakeLists.txt, test/testbindings.py, test/test_pybel.py:
Separate the pybel tests from the Python binding tests
* scripts/python/examples/testpybel.py: Get the Pybel tests to pass on
Linux
* scripts/CMakeLists.txt: Force the Python build to output to
scripts/pybuild. Otherwise it created a temporary folder whose name
differed from platform to platform (e.g. lib.linux-x86_64.2.6) which
made it difficult to handle automatically.
* test\CMakeLists.txt, test\testbindings.py, test\testexample.py:
Enable the use of the Python bindings for testing. Run the Pybel
tests. Add a simple example test as a template.
* scripts\python\examples\testpybel.py: Get the Pybel tests to pass
* scripts/openbabel-python.i: Get rid of warnings. Allow access to
rotors. Tidy up the interface a bit (prevent people calling C++
iterators, for instance)
* scripts/CMakeLists.txt: Support for pybel. Revert regression that
prevented linked against Python libraries.
* include/openbabel/text.h: Add newline at end to avoid warning
* include/stereo/stereo.h: Remove obsolete stereo functions and
associated documentation
* scripts/CMakeLists.txt: Add option PYTHON_PREFIX to allow the user
to specify where the Python library will be installed. Note that it
creates an _openbabel.dll on Windows in error (it should be
_openbabel.pyd)
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-2-x
........
r3071 | baoilleach | 2009-06-18 11:08:17 +0200 (Thu, 18 Jun 2009) | 1 line
bump python scripting to 1.5
........
r3073 | ghutchis | 2009-06-19 21:17:13 +0200 (Fri, 19 Jun 2009) | 2 lines
Fix typo in FOR_RINGS_OF_MOL macro.
........
r3074 | ghutchis | 2009-06-19 23:09:34 +0200 (Fri, 19 Jun 2009) | 6 lines
* src/kekulize.cpp (expandcycle): Fix PR#2705497. Kekulize has
problems with fused aromatic rings joined by a non-aromatic
ring. Make sure when expanding aromatic cycles that we only accept
atoms which are in the *same* ring from OBMol::GetSSSR().
........
r3075 | ghutchis | 2009-06-20 00:27:22 +0200 (Sat, 20 Jun 2009) | 2 lines
Fix for PR#1814248.
........
r3076 | ghutchis | 2009-06-20 14:51:29 +0200 (Sat, 20 Jun 2009) | 6 lines
* src/kekulize.cpp (expandcycle): Rewritten as cleaner recursive
function. Look for largest possible aromatic cycle. Fixes more
bugs, but still has issues with "figure 8" ring systems,
e.g. c12n(nnn1)cccc2.
........
r3077 | ghutchis | 2009-06-20 14:51:51 +0200 (Sat, 20 Jun 2009) | 3 lines
* test/*: Update with recent changes.
........
r3078 | ghutchis | 2009-06-20 16:57:32 +0200 (Sat, 20 Jun 2009) | 5 lines
* src/kekulize.cpp (expandcycle): Rewritten as cleaner recursive
function. Look for largest possible aromatic cycle, including
handling fused "figure 8" ring systems.
........
r3079 | ghutchis | 2009-06-20 16:57:45 +0200 (Sat, 20 Jun 2009) | 3 lines
* test/*: Update with recent changes.
........
r3080 | ghutchis | 2009-06-20 17:16:47 +0200 (Sat, 20 Jun 2009) | 2 lines
More fixes -- use Noel's atom precidence. Fixes problems with azole rings with pyrrole vs. pyridynyl atoms.
........
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-2-x
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r3063 | baoilleach | 2009-06-16 19:40:47 +0200 (Tue, 16 Jun 2009) | 3 lines
The first of a series of commits where I try to get the CSharp bindings into shape.
Moving Windows-specific files away from scripts/csharp into windows-vc2005/OBCSharp
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r3064 | baoilleach | 2009-06-16 20:05:21 +0200 (Tue, 16 Jun 2009) | 1 line
Create openbabel-mono.i, a mono-specific version of openbabel-csharp.i, primarily for use on Linux/MacOSX. It is currently an exact checkout of svn r2805 of openbabel-csharp.i.
........
r3065 | baoilleach | 2009-06-16 20:17:22 +0200 (Tue, 16 Jun 2009) | 1 line
Update windows release build to use libstdinchi.lib
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r3066 | baoilleach | 2009-06-16 21:24:16 +0200 (Tue, 16 Jun 2009) | 1 line
Updates to Windows CSharp build files
........
r3067 | baoilleach | 2009-06-16 22:17:06 +0200 (Tue, 16 Jun 2009) | 7 lines
Changelog for previous commits
2009-06-16 Noel O'Boyle <baoilleach@gmail.com>
* windows-vc2005/OBCSharp and CSharp files in scripts: Separate .NET
and Mono SWIG files. Move .NET files to windows-vc2005. Update
relevant files.
........
r3068 | mr_grieves | 2009-06-17 22:18:51 +0200 (Wed, 17 Jun 2009) | 2 lines
Skip selective dynamics line if present -- Thanks for janneb in #avogadro for pointing this out. Also include 'K' and 'k' in coordinate type selection.
........
r3070 | baoilleach | 2009-06-18 11:06:34 +0200 (Thu, 18 Jun 2009) | 1 line
Minor updates to scripting READMEs
........
* scripts/python/pybel.py: Bug fix for make3D for linear molecules.
Fixes bug 2014055. Minor doc fixes. Remember to close output files
in Molecule.write()
* scripts/Makefile.am (dist-hook): Do not fail if make distclean does
not succeed in the perl and ruby directories.
* scripts/Makefile.in: Regenerated.
* scripts/openbabel-python.i: Updated SWIG interface file to ignore 21 methods of each std::vector created. This should substantially reduce the size of the wrapper code
Noel O'Boyle
Konstantin Tokarev
Tim Vandermeersch
Geoffrey Hutchison
Michael Banck