mirror of
https://github.com/openbabel/openbabel.git
synced 2025-02-25 18:55:23 -06:00
113220be4c
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
........
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.)
........
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
........
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.
........
r1924 | ghutchis | 2007-04-03 22:51:43 -0400 (Tue, 03 Apr 2007) | 2 lines
Updated for 2.1 release of scripting interfaces.
........
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
........
r1926 | ghutchis | 2007-04-04 20:58:12 -0400 (Wed, 04 Apr 2007) | 2 lines
Updated for new Doxygen update (and new warnings)
........
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
........
r1929 | ghutchis | 2007-04-07 14:43:05 -0400 (Sat, 07 Apr 2007) | 3 lines
* NEWS: Minor fixes for 2.1.0 final release.
........
r1930 | ghutchis | 2007-04-07 15:07:08 -0400 (Sat, 07 Apr 2007) | 2 lines
Minor fixes. Corresponds to 2.1.0 released source.
........
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.
........
56 lines
2.0 KiB
Plaintext
56 lines
2.0 KiB
Plaintext
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.
|