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Published 20 hours ago • verified publisher icon rxn4chemistry

Canonicalisation of Reactions from ReactionEquation

Open A-Thakkar opened this issue 2 years ago • 1 comments

Related to https://github.com/rxn4chemistry/rxn-chemutils/issues/8

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 avatar Sep 09 '22 11:09 A-Thakkar