* 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
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.
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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
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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.
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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/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
Updated to use plugin descriptors. Changed to create a single instance
of plugin descriptors and fingerprinters. Also, readfile now raises an
IOError if the file does not exist.
* scripts/python/examples/findcoverage.bat: Add .bat file to automate
calculation of code coverage for pybel
* 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
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.
