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hjkgrp / molSimplify

molSimplify code
GNU General Public License v3.0
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update addtoldb #220

Closed dbkchu closed 4 months ago

dbkchu commented 5 months ago

Allows pi-bonded ligands to be added

dbkchu commented 4 months ago

I think we could write a test case... However, the function addtoldb checks for the file ~/.molSimplify and prompts the user for a path if it is not specified in that file, so it will require some extra finagling.