The script gets stuck at the compute_lrmsd_pdb2sql step

[hanjialu0810]

Hi, I'm encountering a strange issue when using pdb2sql.

When I initialize the object like this: sql_decoy = pdb2sql("decoy.pdb", sqlfile="decoy.db") sql_ref = pdb2sql("ref.pdb", sqlfile="ref.db") The program hangs and never returns — no error messages, it just freezes.

But if I remove the sqlfile parameter: sql_decoy = pdb2sql("decoy.pdb") sql_ref = pdb2sql("ref.pdb") Then everything works fine.

I'm wondering: Is the sqlfile argument required for correct functionality, or is it optional? Could this be related to SQLite locking or file access?