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FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
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Enable file export after loading files to allow abusing Mortar as a molecule selection tool #125

Open steinbeck opened 1 month ago

steinbeck commented 1 month ago

I recently misused Mortar to view the enclosed CSV file. Loading and viewing worked fine. Afterwards, I would have liked to use tick boxes in the first column to (de)select molecules and save the resulting subset. But this is not possible (export deactivated). Apparently Mortar expects you to have done something at least once that corresponds to the actual purpose of Mortar. However, this seemingly sensible paternalism is not necessary, in my opinion. It would be great if the export function was always available and there was the option to export the selected or unselected molecules only. Disconnected_molecules.csv.zip

JonasSchaub commented 3 weeks ago

Connected to this https://github.com/FelixBaensch/MORTAR/issues/51 with addition of (1) enabling the general export functionality for imported molecules and (2) maybe adding tick boxes for (de-)selection for export in the overview view as well.