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Published 20 hours ago • verified publisher icon EBjerrum

Molecule output as smiles

Open alfredoq opened this issue 2 years ago • 1 comments

Hello, thank you for this very interesting piece of code and editor. My question is if it is possible to save the molecule in canonical smiles?

Regards

Alfredo

alfredoq avatar Oct 06 '22 20:10 alfredoq

Long time since I worked with the editor, so not sure about that, I think it saves mol-files. But would be fairly easy to extend if that's a use-case. There's also openbabel which can easily convert molecular formats.

EBjerrum avatar Oct 11 '22 10:10 EBjerrum

solved by https://github.com/EBjerrum/rdeditor/commit/74e5eb34fffebefb2884e597f52cdd1c33623adf

EBjerrum avatar Mar 07 '24 10:03 EBjerrum