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Reaction

bigsmiles.data_structures.reaction.Reaction(text=None, **kwargs)

data structure for reaction BigSMILES

Accepted patterns

  • reactant '>' agent '>' product
  • reactant '>>' product
  • reactant.reactant>>product.product
  • reactant,reactant>>product,product (comma supported for easier parsing)

Definitions

reactants: materials that contributing one or more atoms to the product

agents: materials that don't contribute any atoms to the product or receive atoms from the reactant (catalysts, solvents)

product: output of reactions. all atoms should have come from the reactants

PARAMETER DESCRIPTION
text

Reaction BigSMILES string

TYPE: str | None DEFAULT: None

kwargs

any additional keyword arguments are accepted and set as additional attributes

DEFAULT: {}