Constructor(reaction)

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bigsmiles.constructors.constructor_reaction.parse_reaction(text)

Main entry point to parsing reaction SMILES.

Regular Expression Pattern

pattern: r"(?<![)(>>|>)"

PARAMETER	DESCRIPTION
text	reaction BigSMILES string TYPE: str

RETURNS	DESCRIPTION
reactants	reactants TYPE: list[BigSMILES]
agents	agents TYPE: list[BigSMILES]
products	products TYPE: list[BigSMILES]

bigsmiles.constructors.constructor_reaction.split_chemical(bigsmiles_)

Tries to split a BigSMILES at disconnects '.' if it thinks they are different molecules/polymers.

If it can't determine, it won't do anything.

PARAMETER	DESCRIPTION
bigsmiles_	bigsmiles which may or may not be made of multiple molecules/polymers seperated by disconnect notation '.' TYPE: BigSMILES

RETURNS	DESCRIPTION
results	list of BigSMILES of individual molecules/polymers TYPE: list[BigSMILES]