2010-10-26 11:37:36 +00:00
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OpenBabel Python bindings version 1.6
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Merged revisions 3063-3068,3070 via svnmerge from
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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2009-07-18 09:15:31 +00:00
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=====================================
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2005-11-18 00:53:15 +00:00
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Merged revisions 1918-1933 via svnmerge from
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
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r1918 | ghutchis | 2007-03-30 14:25:42 -0400 (Fri, 30 Mar 2007) | 2 lines
Produce a better "clean" before creating a distribution tar
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r1919 | ghutchis | 2007-03-30 16:46:51 -0400 (Fri, 30 Mar 2007) | 7 lines
* include/openbabel/residue.h: Hide some residue names (e.g.,
_1MG) from SWIG wrappers -- such constants are not valid symbols
in some languages like Ruby.
* scripts/ Update accordingly.
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r1920 | ghutchis | 2007-03-30 16:47:12 -0400 (Fri, 30 Mar 2007) | 4 lines
* src/base.cpp: Additional "What's new" documentation for 2.1
release.
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r1921 | ghutchis | 2007-03-30 16:47:34 -0400 (Fri, 30 Mar 2007) | 2 lines
(missed changelog update.)
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r1922 | ghutchis | 2007-03-30 17:53:27 -0400 (Fri, 30 Mar 2007) | 2 lines
Updated to use Ruby-style API names via SWIG -autorename
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r1923 | ghutchis | 2007-04-02 22:41:53 -0400 (Mon, 02 Apr 2007) | 7 lines
* include/openbabel/residue.h: Undo previous change. Rich Apodaca
suggested some SWIG-fu instead.
* scripts/ Update accordingly. Includes ruby changes, new README
and examples.
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r1924 | ghutchis | 2007-04-03 22:51:43 -0400 (Tue, 03 Apr 2007) | 2 lines
Updated for 2.1 release of scripting interfaces.
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r1925 | ghutchis | 2007-04-04 00:06:50 -0400 (Wed, 04 Apr 2007) | 2 lines
Moved examples to subdir (for cleaner-looking dist) and MANIFEST
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r1926 | ghutchis | 2007-04-04 20:58:12 -0400 (Wed, 04 Apr 2007) | 2 lines
Updated for new Doxygen update (and new warnings)
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r1927 | timvdm | 2007-04-05 17:41:37 -0400 (Thu, 05 Apr 2007) | 4 lines
- documentation update
- covert to dative bonds (for psa)
- psa.txt: fix smiles for 3-rings
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r1929 | ghutchis | 2007-04-07 14:43:05 -0400 (Sat, 07 Apr 2007) | 3 lines
* NEWS: Minor fixes for 2.1.0 final release.
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r1930 | ghutchis | 2007-04-07 15:07:08 -0400 (Sat, 07 Apr 2007) | 2 lines
Minor fixes. Corresponds to 2.1.0 released source.
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r1933 | ghutchis | 2007-04-13 13:44:01 -0400 (Fri, 13 Apr 2007) | 8 lines
* src/formats/inchi/strutil.c: Bug reported on the InChI mailing
list.
* src/formats/inchiformat.cpp: Bug caught during ChemSpotlight
testing -- some files don't have chirality information (e.g., 3D
files but with 0.0 coordinates throughout). Warn and give up.
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2007-04-13 18:44:10 +00:00
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This is a Python interface to the Open Babel chemistry library.
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Open Babel is a chemical toolbox designed to speak the many languages
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of chemical data. It's an open, collaborative project allowing anyone
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to search, convert, analyze, or store data from molecular modeling,
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chemistry, solid-state materials, biochemistry, or related areas.
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2005-11-18 00:53:15 +00:00
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The wrapper is generated using the SWIG package and provides access to
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almost all of the Open Babel interfaces via Python, including the base
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classes OBMol, OBAtom, OBBond, and OBResidue, as well as the
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conversion framework OBConversion.
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2010-10-26 11:37:36 +00:00
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For installation instructions, tutorials and examples, please visit the Open Babel website:
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2010-10-10 01:24:39 +00:00
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<http://openbabel.org/wiki/Python>
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2005-11-18 00:53:15 +00:00
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DEPENDENCIES
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Merged revisions 3063-3068,3070 via svnmerge from
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.
........
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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2009-07-18 09:15:31 +00:00
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python-2.4 or a more recent version.
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2010-10-26 11:37:36 +00:00
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openbabel-2.3.0 or a more recent version.
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2005-11-18 00:53:15 +00:00
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COPYRIGHT AND LICENSE
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Merged revisions 1918-1933 via svnmerge from
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
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r1918 | ghutchis | 2007-03-30 14:25:42 -0400 (Fri, 30 Mar 2007) | 2 lines
Produce a better "clean" before creating a distribution tar
........
r1919 | ghutchis | 2007-03-30 16:46:51 -0400 (Fri, 30 Mar 2007) | 7 lines
* include/openbabel/residue.h: Hide some residue names (e.g.,
_1MG) from SWIG wrappers -- such constants are not valid symbols
in some languages like Ruby.
* scripts/ Update accordingly.
........
r1920 | ghutchis | 2007-03-30 16:47:12 -0400 (Fri, 30 Mar 2007) | 4 lines
* src/base.cpp: Additional "What's new" documentation for 2.1
release.
........
r1921 | ghutchis | 2007-03-30 16:47:34 -0400 (Fri, 30 Mar 2007) | 2 lines
(missed changelog update.)
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r1922 | ghutchis | 2007-03-30 17:53:27 -0400 (Fri, 30 Mar 2007) | 2 lines
Updated to use Ruby-style API names via SWIG -autorename
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r1923 | ghutchis | 2007-04-02 22:41:53 -0400 (Mon, 02 Apr 2007) | 7 lines
* include/openbabel/residue.h: Undo previous change. Rich Apodaca
suggested some SWIG-fu instead.
* scripts/ Update accordingly. Includes ruby changes, new README
and examples.
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r1924 | ghutchis | 2007-04-03 22:51:43 -0400 (Tue, 03 Apr 2007) | 2 lines
Updated for 2.1 release of scripting interfaces.
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r1925 | ghutchis | 2007-04-04 00:06:50 -0400 (Wed, 04 Apr 2007) | 2 lines
Moved examples to subdir (for cleaner-looking dist) and MANIFEST
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r1926 | ghutchis | 2007-04-04 20:58:12 -0400 (Wed, 04 Apr 2007) | 2 lines
Updated for new Doxygen update (and new warnings)
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r1927 | timvdm | 2007-04-05 17:41:37 -0400 (Thu, 05 Apr 2007) | 4 lines
- documentation update
- covert to dative bonds (for psa)
- psa.txt: fix smiles for 3-rings
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r1929 | ghutchis | 2007-04-07 14:43:05 -0400 (Sat, 07 Apr 2007) | 3 lines
* NEWS: Minor fixes for 2.1.0 final release.
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r1930 | ghutchis | 2007-04-07 15:07:08 -0400 (Sat, 07 Apr 2007) | 2 lines
Minor fixes. Corresponds to 2.1.0 released source.
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r1933 | ghutchis | 2007-04-13 13:44:01 -0400 (Fri, 13 Apr 2007) | 8 lines
* src/formats/inchi/strutil.c: Bug reported on the InChI mailing
list.
* src/formats/inchiformat.cpp: Bug caught during ChemSpotlight
testing -- some files don't have chirality information (e.g., 3D
files but with 0.0 coordinates throughout). Warn and give up.
........
2007-04-13 18:44:10 +00:00
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Copyright (C) 2005-2007 Geoffrey R. Hutchison <babel@geoffhutchison.net>
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2010-10-26 11:37:36 +00:00
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Some portions Copyright (C) 2006-2010 Noel O'Boyle
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2005-11-18 00:53:15 +00:00
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This Python module is part of the Open Babel project.
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2010-10-10 01:24:39 +00:00
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<http://openbabel.org/>
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2005-11-18 00:53:15 +00:00
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Open Babel is distributed under the GNU General Public License (GPL).
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License. Full details
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can be found in the file "COPYING" which should be included in your
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distribution.
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