No molecular constraints on RMG-Py?

[chatelak]

It is possible to define molecular constraints on RMG-Py (max number of O, C, rings...)? It seems that this option is not implemented?

[rwest]

I think this is actually just a lack of documentation.
Looking in rmgpy/rmg/input.txt I see a generatedSpeciesConstraints which suggests that something like this should work in your input file

generatedSpeciesConstraints(
        maximumCarbonAtoms=10,
        maximumHydrogenAtoms=10,
        maximumOxygenAtoms=10,
        maximumNitrogenAtoms=10,
        maximumSiliconAtoms=10,
        maximumSulfurAtoms=10,
        maximumHeavyAtoms=10,
        maximumRadicalElectrons=10,
)

I'll leave this issue open until someone checks that it works and fixes the documentation.

[rwest]

Thanks Enoch.
Hope that works for you, @chatelak. Let us know if not.

[chatelak]

Thank you very much.
It works also for me.