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be59fdd | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 | import ClickReaction
from tests import TestHelper
class CuAACTest(TestHelper.ReactionTestCase):
reactant_names = ["alkyne", "azide"]
def setUp(self):
self.set_reaction(ClickReaction.CuAAC)
def test_one_product(self):
reactants = [
# S
(("CC#C", "C-N=[N+]=[N-]"), "Cn1cc(C)nn1"),
(("CC#C", "C-[N-]-[N+]#N"), "Cn1cc(C)nn1"),
(("CC#CI", "C-[N-]-[N+]#N"), "Cn1c(I)c(C)nn1"),
(("c1ccccc1C#C", "C-[N-]-[N+]#N"), "Cn1cc(-c2ccccc2)nn1"),
]
self._test_one_product(reactants, self.reactant_names)
def test_no_product(self):
reactants = [
# Non-terminal alkynes
("CC#CC", "C-N=[N+]=[N-]"),
("CC#Cc1ccccc1", "C-N=[N+]=[N-]"),
("c1ccccc1C#Cc1ccccc1", "C-N=[N+]=[N-]"),
("C1CCCC#CCC1", "C-N=[N+]=[N-]"),
]
self._test_no_product(reactants, self.reactant_names)
def test_if_get_products_returns_all_possible_products(self):
reactants = [
(("C#CC#C", "C-N=[N+]=[N-]"), ("C#Cc1cn(C)nn1", "C#Cc1cn(C)nn1")),
(("C#CCC#CI", "C-N=[N+]=[N-]"), ("IC#CCc1cn(C)nn1", "C#CCC(N=NN1C)=C1I")),
]
self._test_all_possible_products(reactants, self.reactant_names)
def test_if_get_products_returns_only_1_products_if_symmetrical_as_one_is_true(self):
reactants = [
(("C#C", "C-N=[N+]=[N-]"), ["Cn1ccnn1"]),
(("C#C", "C-[N-]-[N+]#N"), ["Cn1ccnn1"]),
]
self._test_all_possible_products(reactants, self.reactant_names, symmetrical_as_one=True)
def test_if_get_product_returns_the_symmetric_product_if_symmetrical_as_one_is_true(self):
reactants = [
(("C#C", "C-N=[N+]=[N-]"), "Cn1ccnn1"),
(("C#C", "C-[N-]-[N+]#N"), "Cn1ccnn1"),
]
self._test_one_product(reactants, self.reactant_names, symmetrical_as_one=True)
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