rxn.chemutils.reaction_equation

Functions

apply_to_compound_groups(reaction, fn)	Apply a function to the groups of compounds in a ReactionEquation.
apply_to_compounds(reaction, fn)	Apply a function to the individual compounds in a ReactionEquation.
canonicalize_compounds(reaction[, check_valence])	Canonicalize the molecules of a ReactionEquation.
cleanup_compounds(reaction)	Basic cleanup of the compounds.
has_repeated_molecules(reaction_equation)	param reaction_equation
merge_reactants_and_agents(reaction)	param reaction
remove_duplicate_compounds(reaction)	Remove compounds that are duplicated in the same category
remove_precursors_from_products(reaction)	Remove compounds in products that are also present in the reactants or reagents.
rxn_standardization(reaction)	Apply the standard RXN postprocessing of reaction equations.
sort_compounds(reaction)	Reorder the compounds of each group in alphabetic order.

Classes

ReactionEquation(reactants, agents, products)

Defines a reaction equation, as given by the molecules involved in a reaction.