rxn.chemutils.extended_reaction_smiles.merge_molecules_from_fragment_groups

rxn.chemutils.extended_reaction_smiles.merge_molecules_from_fragment_groups(smiles_list, fragment_groups, offset)[source]

Combine molecules according to the fragment definition.

Parameters

smiles_list (List[str]) – SMILES strings to potentially merge
fragment_groups (List[List[int]]) – indices for groups of molecules belonging together; some may be out of range
offset (int) – what index the first molecule in smiles_list corresponds to

Return type

List[str]

Returns

List of molecules, some of which were potentially merged. Non-merged molecules come first.