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.
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r3070 | baoilleach | 2009-06-18 11:06:34 +0200 (Thu, 18 Jun 2009) | 1 line
Minor updates to scripting READMEs
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* 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.
accept
const string& instead of string&. This is necessary for access
to this
function from Python.
* scripts/python/pybel.py, testpybel.py, pybelapi.html: Added a
method
to Molecule for calculating a molecular fingerprint, handled by
a new
Fingerprint class.
.close() method to the Outputfile class of Pybel. This uses the
CloseOutFile() method added by Chris Morley in r1606. This is
necessary to ensure that all tests pass on Windows.
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.
molecular weight, as it was failing for the OB2.1b2 snapshot (there
must have been some changes to the atomic masses). Also,
corrected tolerance tests to use the absolute value of the difference
rather than the actual value.
* scripts/python/pyopenbabel.py: Updated to be consistent, fast, pass all unit tests, and to have API documentation in docstrings.
* scripts/python/testpyopenbabel.py: Added complete coverage unit tests for pyopenbabel.py
* scripts/python/test/*: Removed previous attempts at testing
* scripts/python/pyopenbabel.txt: Removed previous attempts at providing documentation (we now have a wiki, and API documentation)
* scripts/python/head.sdf: Added small test file, used by testpyopenbabel.py
* scripts/python/pyopenbabelapi.html: Added API documentation for pyopenbabel.py, automatically generated using "pydoc -w"
src/format/fastsearchformat.cpp: Patch from Martin Vogt to address
PR#1590609. Crashes due to incorrect handling of string parsing on
64-bit platforms.
