rxn.chemutils.reaction_equation.rxn_standardization

rxn.chemutils.reaction_equation.rxn_standardization(reaction)[source]

Apply the standard RXN postprocessing of reaction equations.

Consists in the following 1. merge reactants and agents 2. canonicalize all the SMILES 3. sort the compounds in each group 4. remove the duplicates

Parameters

reaction (ReactionEquation) –

Return type

ReactionEquation