rmgpy.exceptions.AtomTypeError: Unable to determine atom type for atom C+, which has 0 single bonds, 0 double bonds (0 to O, 0 to S, 0 others), 1 triple bonds, 0 quadruple bonds, 0 benzene bonds, 0 lone pairs, and +1 charge.

[jeehyunatrmg]

Bug Description

RMG model generation keeps failing while reading database 'forbiddenStructures.py'. whenever it loads database, it keeps saying

Error: Could not update atomtypes for this molecule:
1 C u0 p1 c-1 {2,T}
2 C u0 p0 c+1 {1,T}

How To Reproduce

I prepared the input.py (which worked a week ago) and run an RMG model generation. It ends with rmgpy.exceptions.AtomTypeError: Unable to determine atom type for atom C+, which has 0 single bonds, 0 double bonds (0 to O, 0 to S, 0 others), 1 triple bonds, 0 quadruple bonds, 0 benzene bonds, 0 lone pairs, and +1 charge. I guess something might have changed recently and not working..?

Expected Behavior

Installation Information

Describe your installation method and system information.

• OS (include version if known): (ubuntu 18 from VM ware workstation pro 15)
• Installation method: (source)
• RMG version information:

  • RMG-Py: 3.1.0-59-g74b176a77

  • RMG-database: 3.0.0-539-g89564b633

Additional Context

Add any other context about the problem here.