Lineage Script Bug: Ignores names in source_compound_file

[Guest+User]

Dear all,

I am trying to use the lineage script for one of my runs. Unfortunately I get the error that :

Exception: a parent is not in master_shortname_mol_dict this means that the dictionary is missing information on a ligand. missing parrent is: 1234

1234 is the name of a molecule in my source compound file, which I add using the — source_compound_file arguement. The file is build as "SMILES"<tab delimiter>"name".

I tried this with multiple molecules from my run, but none of the parents from the source compound file are found correctly. Any help is appreciated.

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