rdeditor SMARTS query

HI,

I want to congratulate you on the great work you have done. I have a request if possible. Features can be integrated to support query creation using SMARTS annotation. I believe these functions are fundamental in the search for compounds by substructure.

I would like to know if this feature will be implemented in the near future.

Jul 12 '24 12:07 salvogalati

Hi, Thanks for reaching out. Currently it's not on my personal roadmap, as other science projects and paying customers have priority. Currently the next step is to move to Pyside6, as there has been a lot of issues with PySide2 installation and Python versions. After that there's some drawing bugs that need attention. But I think it should not be that difficult to add support for at least a subset of the smarts language. Is it something you need? Whats the use-case and what features of the SMARTS language would you want to see? Do you know enough RDKit and Python to want to give it a go? I can evt. guide and advise.

Jul 12 '24 19:07 EBjerrum

@salvogalati this PR might help with your problem.

https://github.com/EBjerrum/rdeditor/pull/26

Aug 11 '24 11:08 jacktday

@salvogalati Did jacktday's pull request cover your request?

Sep 16 '24 13:09 EBjerrum

I'm closing this due to inactivity from original poster. Please reopen with more info if the issue persists.

Dec 31 '24 08:12 EBjerrum