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