rxn.reaction_preprocessing.reaction_standardizer.ReactionStandardizer

class rxn.reaction_preprocessing.reaction_standardizer.ReactionStandardizer[source]

Bases: object

Standardization on the reaction level.

I.e. this class does not care about canonical SMILES strings, but rather about removing duplicate reagents, merging reactants and reagents, etc. To be effective, this class relies on the molecules in the reaction SMILES to be canonical already.

NB: at the moment (Oct 2021), this class is called not in the standardization step, but in the preprocess step. This may change in the future.

__init__()

Methods

`__init__`()
`standardize`(reaction)	Standardize a reaction.

standardize(reaction)[source]

Standardize a reaction.

This function will make a copy and not modify the initial instance.

Parameters: reaction (ReactionEquation) – the reaction to standardize.
Return type: ReactionEquation
Returns: A standardized reaction.