Class Reaction
object --+
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Reaction
A Reaction object represents a generic reaction, such as "amide
coupling". An actual instance of a reaction between specific
reagents is a ReactionInstance (see below).
A Reaction may optionally be associated with "reagent
classes" for the molecules on the left-hand-side and right-hand-side
of the reaction. We avoid the terms "reactants" and
"products" because they depend on the context; Reaction objects
may be used for actual reactions, but also for retrosynthetic transforms
(where "target" and "precursors" would be more
appropriate), or for even for alchemical transformations.
A reagent class is just a name representing the type of compound
involved in the reaction; the naming scheme is up to the caller. For
example, for amide coupling, the reagent classes on one side might be
"amine" and "acid", and on the other
"amide".
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__init__(self,
name,
smarts,
lhs_classes=None,
rhs_classes=None,
inverse_smarts=None,
tags=None)
x.__init__(...) initializes x; see help(type(x)) for signature |
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| _validateReagentClasses(self,
classes,
rhs) |
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list of list of Mol
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apply(self,
reactants)
Apply the reaction to the given reactants, returning a list of lists
of products. |
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inverse(self)
Return a new Reaction object for the inverse of the current reaction. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__setattr__,
__sizeof__,
__subclasshook__
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__init__(self,
name,
smarts,
lhs_classes=None,
rhs_classes=None,
inverse_smarts=None,
tags=None)
(Constructor)
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x.__init__(...) initializes x; see help(type(x)) for signature
- Parameters:
name (str) - Reaction name.smarts (str) - Reaction SMARTS (RDKit dialect).lhs_classes (list of str or NoneType) - Reagent classes for the left-hand-side of the reaction.rhs_classes (list of str or NoneType) - Reagent classes for the right-hand-side of the reaction.inverse_smarts - Reaction SMARTS for the reverse reaction. If not specified, it is
constructed automatically from 'smarts' by swapping around the
">>".tags (iterable of str or NoneType) - Optional list of tags associated with the reaction. - Overrides:
object.__init__
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__str__(self)
(Informal representation operator)
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str(x)
- Overrides:
object.__str__
- (inherited documentation)
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__repr__(self)
(Representation operator)
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repr(x)
- Overrides:
object.__repr__
- (inherited documentation)
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Apply the reaction to the given reactants, returning a list of lists
of products. The products are already sanitized.
- Parameters:
- Returns: list of list of Mol
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