Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
I searched community for posts about modifying Graph Builder's wrap/group "headers". I don't know Patrick's community user name, so can't tag him here, but if you see this kudos those wish list items and provide examples in those wish list posts. Hopefully that makes those to get some more visibility as one thing JMP is lacking is customizations like that in graph builder.