Noel O'Boyle
22b0bb1053
2006-11-15 Noel O'Boyle <baoilleach@gmail.com>
...
* 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"
2006-11-15 21:25:14 +00:00
Geoffrey Hutchison
3e4bd6ae3c
Updated with automated Java generation and SWIG 1.3.30.
2006-11-06 17:44:10 +00:00
Geoffrey Hutchison
f3e581955f
* src/main.cpp, src/obutil.cpp, src/fingerprints/finger3.cpp,
...
src/format/fastsearchformat.cpp: Patch from Martin Vogt to address
PR#1590609. Crashes due to incorrect handling of string parsing on
64-bit platforms.
2006-11-06 16:30:35 +00:00
Geoffrey Hutchison
7b29e5c152
* scripts/openbabel.i, scripts/*: Updated with changes from Martin
...
Vogt to fix break (likely dating back to header split of atom.h,
bond.h, residue.h).
2006-10-27 21:10:17 +00:00
Geoffrey Hutchison
822ff3c93f
* scripts/openbabel.i: Add output string for
...
OBTypeTable::Translate().
* scripts/*: Regenerate.
2006-10-17 20:36:33 +00:00
Geoffrey Hutchison
771aaf9678
* scripts/ruby: Add new ruby interface -- probably needs to be
...
moved to allow compilation into main libopenbabel.
* scripts/*: Updated for above changes.
2006-09-26 18:21:02 +00:00
Geoffrey Hutchison
02b6bb6c65
* scripts/*: Regenerate for latest header changes.
2006-06-28 21:02:05 +00:00
Geoffrey Hutchison
4b4ba5a579
* scripts/*: Regenerate to add new OBAtom::CountRingBonds()
...
method.
2006-06-21 20:01:58 +00:00
Geoffrey Hutchison
170e0af579
* src/base.h, src/base.cpp: Add "const" qualifiers to
...
OBGenericData methods.
* scripts/*/*.cpp: Regenerated using SWIG for above changes.
2006-06-14 21:42:00 +00:00
Geoffrey Hutchison
d640e740c8
* scripts/openbabel.i: Update from Noel to use
...
vector<OBGenericData*> instead of vector<OBGenericData>.
* scripts/*.cpp: Regenerate using SWIG 1.3.29.
2006-06-12 15:07:50 +00:00
Geoffrey Hutchison
77c3b8b621
* src/generic.h (Clone): Change from a pure virtual function to a
...
virtual which returns NULL as a default. Allows building script
wrappers with vector<OBGenericData>.
* scripts/*: Regenerate to solve compilation problems, addressed
by generic.h changes above.
2006-06-07 15:58:11 +00:00
Geoffrey Hutchison
75553332f1
* scripts/openbabel.i: Added template support for
...
vector<OBGeneric> to address iterating through generic data for
PR#1484029.
* scripts/*: Regenerate as above.
2006-06-06 16:28:28 +00:00
Geoffrey Hutchison
f7a808dbed
* scripts/*: Regenerate to add Craig's UnsetHash() and
...
UnsetWedge() calls.
2006-06-02 22:12:20 +00:00
Noel O'Boyle
4c2d054823
Adding smarts pattern matching stuff.
2006-05-23 14:15:02 +00:00
Geoffrey Hutchison
4a7db87676
* scripts/*: Regenerate using SWIG.
2006-05-08 18:38:43 +00:00
Geoffrey Hutchison
fd0d0f1980
Remove un-needed .cvsignore files.
2006-05-03 15:47:07 +00:00
Noel O'Boyle
e79d290296
Added a class to allow molecules to be written to a multiple molecule file.
2006-04-24 11:04:14 +00:00
Noel O'Boyle
a254dc2ecf
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.
2006-04-20 08:07:52 +00:00
Geoffrey Hutchison
32e8d6d627
Merged changes from 2.0.1 fixes that were not already integrated into 2.1.
2006-04-19 15:37:47 +00:00
Geoffrey Hutchison
5732e175fa
* scripts/*: Update scripting wrappers with SWIG 1.3.29.
2006-03-28 22:38:06 +00:00
Noel O'Boyle
8caaa288f5
Reverted rename of the created extension from _openbabel.so to openbabel.so.
2006-03-16 15:18:59 +00:00
Noel O'Boyle
75c680fdf4
Adding a simple test file.
2006-03-16 10:18:36 +00:00
Geoffrey Hutchison
b8d999409a
* scripts/* : More changes to allow building, linking, and running
...
(again!) with current CVS tree.
2006-03-15 19:48:37 +00:00
Geoffrey Hutchison
ffa5441823
* scripts/*: Build updates for Perl and Python wrappers.
2006-03-14 00:47:39 +00:00
Noel O'Boyle
ce597aeb68
Modified setup.py to also install pyopenbabel.
2006-02-21 09:33:24 +00:00
Geoffrey Hutchison
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.
2006-01-25 20:31:41 +00:00
Noel O'Boyle
4aaf2fbe41
Adding file format conversion.
2006-01-04 15:53:52 +00:00
Noel O'Boyle
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.
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
Geoffrey Hutchison
cbc4695bc0
Updated mainline with openbabel-new-framework branch. Will create a new openbabel-2-0-x release branch soon.
2005-11-18 00:53:15 +00:00
