Noel O'Boyle
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a254dc2ecf
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Adding the ability to iterate over molecules in multiple-molecule input files. Note to self: Need to look at how single-molecule files are handled.
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2006-04-20 08:07:52 +00:00 |
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Geoffrey Hutchison
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32e8d6d627
|
Merged changes from 2.0.1 fixes that were not already integrated into 2.1.
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2006-04-19 15:37:47 +00:00 |
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Geoffrey Hutchison
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5732e175fa
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* scripts/*: Update scripting wrappers with SWIG 1.3.29.
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2006-03-28 22:38:06 +00:00 |
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Noel O'Boyle
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8caaa288f5
|
Reverted rename of the created extension from _openbabel.so to openbabel.so.
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2006-03-16 15:18:59 +00:00 |
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Noel O'Boyle
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75c680fdf4
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Adding a simple test file.
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2006-03-16 10:18:36 +00:00 |
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Geoffrey Hutchison
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b8d999409a
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* scripts/* : More changes to allow building, linking, and running
(again!) with current CVS tree.
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2006-03-15 19:48:37 +00:00 |
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Geoffrey Hutchison
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ffa5441823
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* scripts/*: Build updates for Perl and Python wrappers.
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2006-03-14 00:47:39 +00:00 |
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Noel O'Boyle
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ce597aeb68
|
Modified setup.py to also install pyopenbabel.
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2006-02-21 09:33:24 +00:00 |
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Geoffrey Hutchison
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f71b7c5d47
|
* scripts/perl/* : Added more unit tests, fixed bug with
case-sensitive filesystems, and problems with dynamic loading on
Linux.
* scripts/python/*: Updated to fix problem with dynamic loading on
Linux.
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2006-01-25 20:31:41 +00:00 |
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Noel O'Boyle
|
4aaf2fbe41
|
Adding file format conversion.
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2006-01-04 15:53:52 +00:00 |
|
Noel O'Boyle
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a3a65728b5
|
setup.py can now find the relevant libraries, whereever they are!
|
2005-12-16 11:18:14 +00:00 |
|
Noel O'Boyle
|
417b79770f
|
Added find_likely_directory to setup.py based on the same function in pydaylight's setup.py. Not yet finished, but the general idea is there.
|
2005-12-15 17:06:02 +00:00 |
|
Noel O'Boyle
|
47ac0166f8
|
Added GetVar() methods to pyopenbabel.py.
|
2005-12-09 09:22:46 +00:00 |
|
Noel O'Boyle
|
2edfaa096f
|
Documented the design of the Atom class so far, and started on the Molecule class.
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2005-12-07 17:13:43 +00:00 |
|
Noel O'Boyle
|
96461e3f02
|
Initial import of pyopenbabel.py, a more Pythonic interface to openbabel, and pyopenbabel.txt, where notes on design decisions should be added.
|
2005-12-07 11:23:49 +00:00 |
|
Noel O'Boyle
|
d6bb5750c9
|
Renamed the created extension from openbabel.so to _openbabel.so.
|
2005-12-07 11:18:08 +00:00 |
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Geoffrey Hutchison
|
cbc4695bc0
|
Updated mainline with openbabel-new-framework branch. Will create a new openbabel-2-0-x release branch soon.
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2005-11-18 00:53:15 +00:00 |
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