Thank you! The functionality has now been developed into a MoleculeComplex paclet with additional features. You can install it by following the steps below:

First, install the paclet by the code below: PacletInstall["RobertNachbar/MoleculeComplex"]

Next, load the paclet by the code below: Needs["RobertNachbarMoleculeComplex"] Note that there should be backtick before and after MoleculeComplex for Needs.

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