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import os.path
import rmgpy
from IPython.display import display
from rmgpy.data.thermo import ThermoDatabase
from rmgpy.molecule.resonance import generate_aromatic_resonance_structures


    

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databasePath = os.path.join(rmgpy.settings['database.directory'], 'thermo')

database = ThermoDatabase()
database.load(databasePath, libraries=['C10H11', 'Lai_Hexylbenzene', 'Fulvene_H', 'naphthalene_H'])


    

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for name, library in database.libraries.iteritems():
    for label, entry in library.entries.iteritems():
        mol = entry.item
        if mol.isCyclic():
            arom = generate_aromatic_resonance_structures(mol)
            if len(arom) > 0:
                entry.item = arom[0]


    

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database.saveLibraries(os.path.join(databasePath, 'libraries'))


    

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