In [1]:

    

import rmgpy
from rmgpy.data.rmg import RMGDatabase
from rmgpy.reaction import Reaction
from rmgpy.molecule.molecule import Molecule


    

In [2]:

    

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

database = RMGDatabase()
database.load(
    path = databasePath,
    thermoLibraries = [],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsFamilies = ['Intra_R_Add_Endocyclic', 'Intra_R_Add_Exocyclic'],
    )


    

In [3]:

    

reactants = [
    'c1ccccc1[CH2]',
    'c1ccccc1C[CH2]',
    'c1ccccc1CC[CH2]',
    'c1ccccc1CCCC[CH2]',
    'C1CCC=CC1[CH2]',
    'C1CCC=CC1C[CH2]',
    'C1CCC=CC1CC[CH2]',
    'C1CCC=CC1CCC[CH2]',
]


    

In [4]:

    

i = 1
mol = Molecule(SMILES=reactants[i])
rxns = database.kinetics.generateReactionsFromFamilies([mol], [])
print len(rxns)


    

    




7

In [5]:

    

n = 0
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 1






    
Out[5]:

In [6]:

    

n = 1
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 1






    
Out[6]:

In [7]:

    

n = 2
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 2






    
Out[7]:

In [8]:

    

n = 3
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 1






    
Out[8]:

In [9]:

    

n = 4
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Endocyclic 2






    
Out[9]:

In [10]:

    

n = 5
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Endocyclic 2






    
Out[10]:

In [11]:

    

n = 6
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Endocyclic 1






    
Out[11]:

In [ ]:

    




    

In [24]:

    

i = 0
mol = Molecule(SMILES=reactants[i])
rxns2 = database.kinetics.families['Intra_R_Add_Exocyclic'].generateReactions([mol])
print len(rxns)


    

    




3

In [25]:

    

n = 0
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 2






    
Out[25]:

In [26]:

    

n = 1
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 4






    
Out[26]:

In [27]:

    

n = 2
print rxns[n].family, rxns[n].degeneracy
rxns[n]


    

    




Intra_R_Add_Exocyclic 2






    
Out[27]:

In [ ]: