conversion of SMILES to Labels fails for some adsorbates

[bjkreitz]

Bug Description

When generating a mechanism with RMG for a surface catalyzed reaction, RMG does not accurately convert the SMILES string of some species to the label. See the image below

The expected labels would be H2X(18) instead of [H][H].Pt and COHX(22) instead of O[C]#Pt. It works in most cases and I wasn't able to find a pattern among the species where it doesn't work.

This leads to some weird formatting in the YAML files, but it is still possible to work with it.

Installation Information

Describe your installation method and system information.

• OS: macOS 15.6.1
• Installation method: installation from source
• RMG version information:
  • RMG-Py: 3.3.0-28-ge85242a7f
  • RMG-database: 3.3.0