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import os.path
import rmgpy
from IPython.display import display
from rmgpy.data.rmg import RMGDatabase
from rmgpy.species import Species
from rmgpy.molecule.resonance import generateAromaticResonanceStructures


    

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databasePath = rmgpy.settings['database.directory']

database = RMGDatabase()
database.load(
    path = databasePath,
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsFamilies = 'none'
    )


    

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spec = Species().fromSMILES("O=C[C]=C")
#spec.generateResonanceIsomers()
display(spec)


    

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spec.thermo = database.thermo.getThermoData(spec)


    

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spec.thermo


    

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spec2 = Species().fromSMILES("[O]C=C=C")
#spec.generateResonanceIsomers()
display(spec2)


    

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spec2.thermo = database.thermo.getThermoData(spec)


    

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spec2.thermo


    

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