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from rmgpy.molecule import Molecule
from rmgpy.species import Species
from rmgpy.molecule.resonance import *


    

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import rmgpy
from rmgpy.data.rmg import RMGDatabase

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

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


    

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mol = Molecule(SMILES='N=C[O]')


    

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mol


    

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out = mol.generateResonanceIsomers()
out


    

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out[0]


    

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out[1]


    

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out[0].getFormula()


    

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out[1].getFormula()


    

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mol2 = Molecule(SMILES='CCC[CH]c1ccccc1')


    

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mol2


    

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out2 = mol2.generateResonanceIsomers()


    

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spec = Species(molecule=[mol2])
spec.generateResonanceIsomers()
spec.molecule


    

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thermo = database.thermo.getThermoData(spec)


    

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thermo


    

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spec.molecule


    

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