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193 Commits
Author SHA1 Message Date
njzjz-bot (driven by OpenClaw (model: gpt-5.5))[bot] 669b34b853 ci(python): add cibuildwheel workflow 
Add a scikit-build-core Python package entry point for the in-tree Open Babel bindings and wire cibuildwheel to build release artifacts for Linux, macOS, and Windows.

Keep regular CMake installs unchanged by only installing into the wheel package layout when BUILD_BY_PIP is enabled.

Authored by OpenClaw (model: gpt-5.5)
 2026-05-16 02:10:09 +00:00
Geoff Hutchison 9147cd3cd0 Merge pull request #2773 from fredrikw/test_fixes 
Test fixes
 2026-05-13 10:51:49 -04:00
chrisjonesBSU 5ea5e84ef8 Add back code comments accidentally removed 2025-07-09 09:46:40 +01:00
chrisjonesBSU fc70a4d8c9 remove distutils to support python 3.13 2025-07-07 15:45:27 +01:00
Fredrik Wallner ab782f8543 Fix pybel.draw check for writing file 2025-01-29 11:47:45 +01:00
Fredrik Wallner f8f9b2cf25 Don't require _png2 format for calculating new coords in pybel 2025-01-29 11:03:58 +01:00
Xiang Zhong 7702b2bc44 update interface pybel.py (#2509) 
* update interface pybel.py & testpybel.py
 2022-08-04 10:23:50 -04:00
Geoff Hutchison 18665b94fe Merge pull request #2466 from e-kwsm/IOError 
python: replace IOError with OSError
 2022-06-09 18:35:15 -04:00
Eisuke Kawashima 0f4af753d4 test(python): improve usages of unitest.TestCase methods 2022-04-27 13:26:48 +09:00
Eisuke Kawashima 77530fb0aa python: replace IOError with OSError 
https://peps.python.org/pep-3151/
 2022-04-25 16:37:29 +09:00
dkoes f68dbd4a7f Fix missing atom pybel properties. 
Some properties (e.g. implicitvalence) are no longer available.
Also added index as a property and a test.
 2020-10-26 21:43:32 -04:00
Noel O'Boyle d927b6e21a Revert the slash n change 2020-05-23 10:25:01 +01:00
Noel O'Boyle 732444b176 Support Python 2.7. Also Python 3.8. 2020-05-23 10:03:38 +01:00
Geoff Hutchison 1e593abc1e Bump version number for 3.1 release (#2190) 
* Bump version number for 3.1 release
 2020-05-05 16:43:41 -04:00
Maksim Rakitin fe72644433 Do not use six 2020-04-06 21:53:11 -04:00
Maksim Rakitin 08b7fc9b59 Fix the import of Tkinter in Python 3+ 2020-04-03 14:03:31 -04:00
Eisuke Kawashima 7bf2ec203f Update scripts/python/setup.py 2019-10-11 16:43:46 +09:00
Eisuke Kawashima 8a8ede202b Update INSTALL and READMEs under scripts/ [ci skip] 
- perl
    - assume perl-binding version is different from Open Babel's
- python
    - assume tarball from github release page
    - note: `python scripts/python/setup.py install` does not work since `__init__.py` is missing
 2019-10-11 16:06:16 +09:00
Eisuke Kawashima b657ca216c Fix import of openbabel 2019-10-10 16:54:59 +09:00
Yi-Shu Tu 2a333f90ab typo fix 2019-07-10 11:06:57 +08:00
Yi-Shu Tu 4d312ea42b update the docstring, remove old properties 
old properties will raise the error
 2019-07-10 10:59:21 +08:00
Yi-Shu Tu a3700549ad Make pybel compatible with #1975 2019-07-08 15:32:13 +08:00
Noel O'Boyle 532ca37c32 Merge pull request #1970 from e-kwsm/improve-python 
Improve python script
 2019-04-18 08:26:25 +01:00
Yi-Shu Tu 26f192587f Add __entry__ and __exit__ methods to pybel.Outputfile 2019-04-18 14:13:00 +08:00
Eisuke Kawashima 6b57788a05 Improve python script 
- `from __future__ import print_function`
- replace deprecated `unittest.TestCase.assertEquals` with
  `assertEqual`, `assertTrue`, or `assertFalse`
- use `obj is None` instead of `obj == None`
- remove modules and functions that are imported but not used
 2019-04-17 21:59:20 +09:00
Matt Swain 5c8165e496 Simplify OB version check in setup.py 2019-03-23 11:22:43 +00:00
Matt Swain 46c9e1f8fd Update setup.py to install into openbabel package 2019-03-21 23:56:54 +00:00
Matt Swain d05a47ede9 Improved OB version check in setup.py 2019-03-21 23:55:23 +00:00
Matt Swain 0910928392 Simplify pkg-config wrapper in setup.py 2019-03-21 23:53:54 +00:00
Matt Swain 59792513e3 Simplify metadata in setup.py 2019-03-21 23:52:09 +00:00
Matt Swain bd031bcaa8 Find version from __init__.py to avoid hardcoding in setup.py 2019-03-21 23:50:12 +00:00
Matt Swain 9e29155155 Simplify setup.py long_description 2019-03-21 23:48:16 +00:00
Matt Swain 1d71075f19 Fix setup.py indentation 2019-03-21 23:46:51 +00:00
Noel O'Boyle 978bc4f80e Add the OB version in as a text string to the __init__.py via configure_file 2019-03-07 21:08:02 +00:00
Noel O'Boyle 0c8c4d8d4e Use Matt Swain's __init__.py hack to support 'import openbabel' but mark as deprecated 2019-03-06 15:42:45 +00:00
Noel O'Boyle 0cebc5bc08 Use a relative import so that Python 3 (and 2) are happy 2019-03-05 20:49:50 +00:00
Noel O'Boyle 5f58dd2a90 Update tests 2019-03-04 20:45:27 +00:00
Noel O'Boyle 717b6567cb Add init.py 2019-03-02 20:44:06 +00:00
Noel O'Boyle 13fbcc822b Initial changes 2019-02-27 21:06:04 +00:00
Christoph Hille 56776d15a6 Using pillow instead of PIL 
The problem of PIL: the latest version is of 2009 and so there are dependency problems with the new version of numpy and matplotlib
I'm using python2.7 and conda. With pillow there are no dependency problems with the newest numpy and matplotlib versions and "the molecule drawing functianality" works well (y)
 2018-04-18 00:02:59 +02:00
Eloy Felix 336abe5694 removed OASA comment. OASA is not used anymore for 2D coordinates generation 2018-02-04 20:48:22 +00:00
Eloy Felix 4baf8a674b add Molecule.make2D function, fixed test 2018-01-24 17:30:14 +00:00
Eloy Felix 06e233e2ca add Molecule.make2D function 2018-01-24 16:49:44 +00:00
Noel O'Boyle d11d460514 Merge pull request #1673 from Acpharis/pybel_bytes_filename 
Use isinstance to test if filename is bytes. Fixes #1615.
 2017-10-26 16:37:53 +01:00
David Hall 3194850fc3 use isinstance to test if filename is bytes 
Address #1615 by testing if filename is an instance of bytes and use a
bytes suffix in that case. This seems to be the approach used in cpython
source code, so I take it for being pythonic at the moment. (e.g.
https://github.com/python/cpython/blob/3f9183b/Lib/posixpath.py#L119 )
 2017-10-24 08:31:28 -04:00
Thomas Heavey 5830d0c2f1 clarified required use of OBMol object 
While running the code as given originally would work, the re`import` of openbabel made it seem that the second and third examples would work independently when in fact they won't without defining `mol = openbabel.OBMol()`.
 2017-10-06 15:00:39 -04:00
Karol M. Langner 4c3fe03b57 Avoid IndexError for plugins with empty names 2016-12-10 22:03:43 -08:00
Matt Swain 72be31f3fa Python setup.py fixes for 2.4.0 release 
This commit contains a few minor changes to the Python setup.py file that is used for independent installation of the Python bindings.

- Version bumped to 2.4.0 to match the main Open Babel version.
- The custom install command sublcass was fixed to just call the superclass install method after the extra build_ext command. This resolved an issue with running bdist_wheel.
- `zip_safe` changed to `False`, so running `python setup.py install` behaviour is more like `pip install openbabel`.
 2016-09-23 21:59:16 +01:00
Matt Swain 41337524ba Fix swig include_dirs+library_dirs in setup.py 
distutils/setuptools now appear to add some default SWIG `include_dirs` and `library_dirs`, so we should append the openbabel paths to these lists rather than overwriting them entirely.
 2015-08-15 18:34:49 +01:00
Geoff Hutchison 98f4465a50 Merge branch 'ipython' of https://github.com/patrickfuller/openbabel into patrickfuller-ipython 
Conflicts:
	scripts/python/pybel.py
 2015-04-28 14:06:26 -04:00