rxn.chemutils.extended_reaction_smiles.determine_fragment_groups

rxn.chemutils.extended_reaction_smiles.determine_fragment_groups(extended_reaction_info)

From the fragment info string (such as |f:0.2,5.6|), determine the groups of indices that must be grouped.

Parameters

extended_reaction_info (str) – Extended reaction info, potentially containing information about fragments, stereochemistry, etc. See documentation on https://docs.chemaxon.com/display/docs/chemaxon-extended-smiles-and-smarts-cxsmiles-and-cxsmarts.md

Return type

List[List[int]]

Returns

List of groups (f.i. [[0,2], [5,6]])