EBjerrum
Modernize a few things
Hi @EBjerrum, @JanoschMenke,
First, thank you so much for this tool!
Because when I tried to install and run it many old dependencies could not be found, I made a very humble attempt to modernize a few things:
- [x] Switching from
setup.pytopyproject.toml(allows installation usingpdm,poetry, and consorts). - [ ] Switching from
PySide2toPySide6.- [ ] I had to disable some buttons/shortcuts I was not able to fully port to
PySide6. All the parts are commented by## TODO (AR): I could not getting this to work with PySide6
- [ ] I had to disable some buttons/shortcuts I was not able to fully port to
I believe these are easily fixable, but error messages were not very informative, except PySide6seems more stringent regarding the classes.
I hope this helps some ways.
I'm sorry to hear you had issues with the current installer. It is tested on my and my collaborators setups and work fine there, even though pyside2 is a burning platform.
Thanks for the effort with the pull request, but you should have reached out before you made the effort. I already have an internal branch with a port for PySide6, but that switch has to be delayed a bit, due to some downstream dependants that must be fixed first. Are you interested in helping out more with the project?
Esben Jannik Bjerrum cand.pharm, Ph.D Phone +46 76 303 90 13 http://dk.linkedin.com/in/esbenbjerrum https://www.cheminformania.com
On Friday, May 3, 2024 at 09:56:05 AM GMT+2, Adriano Rutz ***@***.***> wrote:
Hi @EBjerrum,
First, thank you so much for this tool!
Because when I tried to install and run it many old dependencies could not be found, I made a very humble attempt to modernize a few things:
- Switching from setup.py to pyproject.toml (allows installation using pdm, poetry, and consorts).
- Switching from PySide2to PySide6.
- I had to disable some buttons/shortcuts I was not able to fully port to PySide6. I believe these are easily fixable, but error messages were not very informative, except PySide6seems more stringent regarding the classes.
I hope this helps some ways.
You can view, comment on, or merge this pull request online at:
https://github.com/EBjerrum/rdeditor/pull/16
Commit Summary
- 0fb99f5 modernizing a few things
File Changes
(10 files)
- M CITATION.bib (2)
- M README.md (6)
- A pyproject.toml (27)
- M rdeditor/molEditWidget.py (2)
- M rdeditor/molViewWidget.py (4)
- M rdeditor/ptable_widget.py (28)
- M rdeditor/rdEditor.py (171)
- D setup.py (40)
- A src/rdeditor/init.py (0)
- A tests/init.py (0)
Patch Links:
- https://github.com/EBjerrum/rdeditor/pull/16.patch
- https://github.com/EBjerrum/rdeditor/pull/16.diff
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No worries, as stated in the PR I did not make the effort of fixing things deeply so it wasn't that much effort. 😊
I would love to see the project grow, and support for example CX SMILES/SMARTS. Maybe I can help on a few things, probably not much.
Anyway, feel free to cherry pick parts that might be helpful to you, be it the pyproject.toml or else!