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.
