rxn-chemutils

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Canonicalisation of Reactions from ReactionEquation

1

Related to [https://github.com/rxn4chemistry/rxn-chemutils/issues/8](url) proposal to add canonicalisation and removal of atom mapping as arguments to the to_string method of ReactionEquation reaction.to_string(canonicalise=True, remove_atom_mapping=True)

A-Thakkar

Aless-T

Canonicalization of reactions and multi-SMILES: component-wise, or global?

2

The current implementations of [`canonicalize_multicomponent_smiles`](https://github.com/rxn4chemistry/rxn-chemutils/blob/89552554aca8912a1cc8c855b14be75273ee2e36/src/rxn/chemutils/multicomponent_smiles.py#L79) and [`canonicalize_compounds`](https://github.com/rxn4chemistry/rxn-chemutils/blob/89552554aca8912a1cc8c855b14be75273ee2e36/src/rxn/chemutils/reaction_equation.py#L126), are doing molecule-wise canonicalizations, not changing the order of molecules. As raised in a discussion with @A-Thakkar, one may also expect the canonicalization...

avaucher