Abraham GAV for estimating dG for radicals is malfunctioning

[oscarwumit]

Bug Description

RMG applies heuristics to estimate deltaG of solvation for radicals based on Abraham parameters of their saturated counterparts. If working properly, the Abraham parameter A for species CCO and CC[O] should be different. However, RMG gives the same set of parameters for these two species, suggesting a possible bug.

How To Reproduce

Run Abraham GAV estimate for species CCO and CC[O], and compare results.

Expected Behavior

Different Abraham A parameter for the two species mentioned.

Installation Information

Describe your installation method and system information.

• OS (include version if known): (e.g. Windows 10, Ubuntu 18, macOS 10.13, etc.)
• Installation method: (e.g. installation from binary or source, with or without anaconda)
• RMG version information:
  • RMG-Py: master
  • RMG-database: master

Additional Context

I started looking at resolving the bug, but need time and help to resolve the issue.