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1a078891f2
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
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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.
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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.
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r1902 | timvdm | 2007-03-25 09:38:42 -0400 (Sun, 25 Mar 2007) | 2 lines
removed unused code from forcefield.cpp
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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)
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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.
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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.
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r1906 | ghutchis | 2007-03-26 11:41:28 -0400 (Mon, 26 Mar 2007) | 3 lines
* src/data.cpp, src/groupcontrib.cpp: Fix doxygen warnings.
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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.
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r1908 | ghutchis | 2007-03-26 16:59:12 -0400 (Mon, 26 Mar 2007) | 2 lines
Minor doc fix.
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r1909 | ghutchis | 2007-03-26 17:00:55 -0400 (Mon, 26 Mar 2007) | 2 lines
Updates for change to OBAtom::SetVector const parameter
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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.
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r1911 | ghutchis | 2007-03-26 22:00:17 -0400 (Mon, 26 Mar 2007) | 4 lines
* src/formats/mdlformat.cpp: Avoid infinite loop in
ParseAliasText.
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r1912 | ghutchis | 2007-03-26 22:00:35 -0400 (Mon, 26 Mar 2007) | 3 lines
* src/formats/acrformat.cpp: Minor formatting change.
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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.
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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.)
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openbabel version 1.2
================================
This is a Python interface to the Open Babel chemistry library.
Open Babel is a chemical toolbox designed to speak the many languages
of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas.
The wrapper is generated using the SWIG package and provides access to
almost all of the Open Babel interfaces via Python, including the base
classes OBMol, OBAtom, OBBond, and OBResidue, as well as the
conversion framework OBConversion.
For more details, tutorials, example code, etc., please visit the Open Babel
website:
<http://openbabel.sourceforge.net/wiki/Python>
INSTALLATION
To install this module, type the following (assuming you have already
installed Open Babel):
python setup.py build
python setup.py install
(Well, in theory that should work. Suggestions and complaints welcome.)
DEPENDENCIES
python-2.3 or a more recent version.
openbabel-2.1 or a more recent version.
Note that if you are trying to build/run this Python code in the Open
Babel source/build directory BEFORE you install Open Babel, you may
encounter problems if the Python module is linked against an older
libopenbabel. If you encounter problems compiling, linking, or running
this module, make sure you have run "make install" for the latest
Open Babel package and THEN rebuild this Python module.
COPYRIGHT AND LICENSE
Copyright (C) 2005-2007 Geoffrey R. Hutchison <babel@geoffhutchison.net>
Some portions Copyright (C) 2006-2007 Noel O'Boyle
This Python module is part of the Open Babel project.
<http://openbabel.sourceforge.net/>
Open Babel is distributed under the GNU General Public License (GPL).
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License. Full details
can be found in the file "COPYING" which should be included in your
distribution.