database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],  
    seedMechanisms = [],
    kineticsDepositories = 'default', 
    #this section lists possible reaction families to find reactioons with
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# List all species you want reactions between
species(
    label='ethane',
    reactive=True,
    structure=SMILES("CC"),
)

species(
    label='H',
    reactive=True,
    structure=SMILES("[H]"),
)

species(
    label='butane',
    reactive=True,
    structure=SMILES("CCCC"),
)


# you must list reactor conditions (though this may not effect the output)
simpleReactor(
    temperature=(650,'K'),
    pressure=(10.0,'bar'),
    initialMoleFractions={
        "ethane": 1,
    },
    terminationConversion={
        'butane': .99,
    },
    terminationTime=(40,'s'),
)
database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],  
    seedMechanisms = [],
    kineticsDepositories = 'default', 
    #this section lists possible reaction families to find reactioons with
    kineticsFamilies = ['R_Recombination'],
    kineticsEstimator = 'rate rules',
)

# List all species you want reactions between
species(
    label='Propyl',
    reactive=True,
    structure=SMILES("CC[CH3]"),
)

species(
    label='H',
    reactive=True,
    structure=SMILES("[H]"),
)


# you must list reactor conditions (though this may not effect the output)
simpleReactor(
    temperature=(650,'K'),
    pressure=(10.0,'bar'),
    initialMoleFractions={
        "Propyl": 1,
    },
    terminationConversion={
        'Propyl': .99,
    },
    terminationTime=(40,'s'),
)

Cut down on the loading of families in the normal GenerateReactionsTest
Cut down on the loading of families in the normal GenerateReactionsTest

Change generateReactions input reactant to propyl

  database(
      thermoLibraries = ['primaryThermoLibrary'],
      reactionLibraries = [],  
      seedMechanisms = [],
      kineticsDepositories = 'default', 
      #this section lists possible reaction families to find reactioons with
-     kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
+     kineticsFamilies = ['R_Recombination'],
      kineticsEstimator = 'rate rules',
  )
  
  # List all species you want reactions between
  species(
-     label='ethane',
+     label='Propyl',
      reactive=True,
-     structure=SMILES("CC"),
+     structure=SMILES("CC[CH3]"),
  )
  
  species(
      label='H',
      reactive=True,
      structure=SMILES("[H]"),
  )
  
- species(
-     label='butane',
-     reactive=True,
-     structure=SMILES("CCCC"),
- )
- 
  
  # you must list reactor conditions (though this may not effect the output)
  simpleReactor(
      temperature=(650,'K'),
      pressure=(10.0,'bar'),
      initialMoleFractions={
-         "ethane": 1,
+         "Propyl": 1,
      },
      terminationConversion={
-         'butane': .99,
+         'Propyl': .99,
      },
      terminationTime=(40,'s'),
  )
+ 
Cut down on the loading of families in the normal GenerateReactionsTest
## Code Before:
database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],  
    seedMechanisms = [],
    kineticsDepositories = 'default', 
    #this section lists possible reaction families to find reactioons with
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# List all species you want reactions between
species(
    label='ethane',
    reactive=True,
    structure=SMILES("CC"),
)

species(
    label='H',
    reactive=True,
    structure=SMILES("[H]"),
)

species(
    label='butane',
    reactive=True,
    structure=SMILES("CCCC"),
)


# you must list reactor conditions (though this may not effect the output)
simpleReactor(
    temperature=(650,'K'),
    pressure=(10.0,'bar'),
    initialMoleFractions={
        "ethane": 1,
    },
    terminationConversion={
        'butane': .99,
    },
    terminationTime=(40,'s'),
)
## Instruction:
Cut down on the loading of families in the normal GenerateReactionsTest
## Code After:
database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],  
    seedMechanisms = [],
    kineticsDepositories = 'default', 
    #this section lists possible reaction families to find reactioons with
    kineticsFamilies = ['R_Recombination'],
    kineticsEstimator = 'rate rules',
)

# List all species you want reactions between
species(
    label='Propyl',
    reactive=True,
    structure=SMILES("CC[CH3]"),
)

species(
    label='H',
    reactive=True,
    structure=SMILES("[H]"),
)


# you must list reactor conditions (though this may not effect the output)
simpleReactor(
    temperature=(650,'K'),
    pressure=(10.0,'bar'),
    initialMoleFractions={
        "Propyl": 1,
    },
    terminationConversion={
        'Propyl': .99,
    },
    terminationTime=(40,'s'),
)
