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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 | from ClickReaction.BaseReaction import BaseReaction, Reactant, Reactants
class AmideCoupling(BaseReaction):
"""
Amide coupling reaction to form amides.
Does not work with anilines.
amine + carboxylic acid -> Amide
"""
reactant_names = ["amine", "acid"]
def __init__(self, amine: Reactant, acid: Reactant):
self.set_reactants({
"amine": amine,
"acid": acid,
})
def __runReaction__(self, reactants: Reactants):
return self._rdReaction.RunReactants((reactants["amine"], reactants["acid"]))
smarts = """
[
$([NX3H3]),
$([NX4H4]),
$([NX3H2]-[CX4]),
$([NX4H3]-[CX4]),
$([NX3H1](-[CX4])(-[CX4])),
$([NX4H2](-[CX4])(-[CX4]))
:1]
.
[C:2]
(=[OX1:3])
-[
$([OX2]-N1C(=O)CCC1(=O)),
$([OX2]-c1c(-F)c(-F)c(-F)c(-F)c1(-F)),
$([OX2]-c1ccc(-N(~O)(~O))cc1),
$([OX2H1]),
$([O-X1])
]
>>
[*+0:1]-[*:2](=[*:3])
"""
AmideCoupling.set_reaction_smarts(smarts)
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