<commit_before># Data sources
database(
    thermoLibraries = ['primaryThermoLibrary', 'GRI-Mech3.0'],
    reactionLibraries = [],
    seedMechanisms = ['GRI-Mech3.0'],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# List of species
species(
    label='O2',     # oxygen
    reactive=True,
    structure=SMILES("O=O"),
)
species(
    label='C8H18i', # isooctane
    reactive=True,
    structure=SMILES("CC(C)CC(C)(C)C"),
)
species(
    label='C2H6On', # ethanol
    reactive=True,
    structure=SMILES("CCO"),
)
species(
    label='C7H8t',  # toluene
    reactive=True,
    structure=SMILES("Cc1ccccc1"),
)
species(
    label='C6H12n', # hex-1-ene
    reactive=True,
    structure=SMILES("CCCCC=C"),
)
species(
    label='Ar',    # argon
    reactive=False,
    structure=SMILES("[Ar]"),
)

# Reaction systems
simpleReactor(
    temperature=(1000,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={<commit_msg>Update RMG example e85 with multiplicity label<commit_after># Data sources
database(
    thermoLibraries = ['primaryThermoLibrary', 'GRI-Mech3.0'],
    reactionLibraries = [],
    seedMechanisms = ['GRI-Mech3.0'],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# Constraints on generated species
generatedSpeciesConstraints(
    maximumRadicalElectrons = 2,
)

# List of species
species(
    label='O2',     # oxygen
    multiplicity = 3,
    reactive=True,
    structure=SMILES("[O][O]"),
)
species(
    label='C8H18i', # isooctane
    multiplicity = 1,
    reactive=True,
    structure=SMILES("CC(C)CC(C)(C)C"),
)
species(
    label='C2H6On', # ethanol
    multiplicity = 1,
    reactive=True,
    structure=SMILES("CCO"),
)
species(
    label='C7H8t',  # toluene
    multiplicity = 1,
    reactive=True,
    structure=SMILES("Cc1ccccc1"),
)
species(
    label='C6H12n', # hex-1-ene
    multiplicity = 1,
    reactive=True,
    structure=SMILES("CCCCC=C"),
)
species(
    label='Ar',    # argon
    multiplicity = 1,
    reactive=False,
    structure=SMILES("[Ar]"),
)

# Reaction systems
simpleReactor(
    temperature=(1000,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={
{'fraction_non_alphanumeric': 0.15703192407247626, 'fraction_numerical': 0.02459016393442623, 'mean_word_length': 3.9551282051282053, 'pattern_counts': {'":': 0, '<': 3, '<?xml version=': 0, '>': 3, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '4194850', 'n_tokens_mistral': 900, 'n_tokens_neox': 828, 'n_words': 136}