-- you have earned Featured Contributor Badge Your exceptional post has been selected for our editorial column Staff Picks http://wolfr.am/StaffPicks and Your Profile is now distinguished by a Featured Contributor Badge and is displayed on the Featured Contributor Board. Thank you!

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.