Modernize a few things

[Adafede]

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:

• 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. All the parts are commented by ## TODO (AR): I could not getting this to work with 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.

[EBjerrum]

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:   #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 — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you were mentioned.Message ID: ***@***.***>

[Adafede]

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!