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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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GroDecoder is crashing with example files #58

Closed pierrepo closed 3 weeks ago

pierrepo commented 3 weeks ago

With the last version of Grodecoder on the main branch, I got this error:

python grodecoder.py --input data/examples/1BRS.gro
2024-07-01 17:49:25.301 | INFO     | __main__:remove_hydrogene:745 - Found 146,910 atoms in data/examples/1BRS.gro
2024-07-01 17:49:25.301 | INFO     | __main__:remove_hydrogene:748 - Removing hydrogen atoms...
[...]
2024-07-01 17:50:43.289 | INFO     | __main__:print_graph_inventory:656 - Molecule 5 ----------------
Traceback (most recent call last):
  File "[...]/grodecoder.git/grodecoder.py", line 1485, in <module>
    main(
  File "[...]/grodecoder.git/grodecoder.py", line 1332, in main
    print_graph_inventory(graph_count_dict)
  File "[...]/grodecoder.git/grodecoder.py", line 661, in print_graph_inventory
    (_, res_id_interval, _, _, name, count, _, _, _) = key.values()
    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: not enough values to unpack (expected 9, got 8)

Could you have a look @KarinDuong ?

pierrepo commented 3 weeks ago

It looks like the bug has been introduced in the very last commit: https://github.com/pierrepo/grodecoder/commit/006e51ce9c75cfa13f789d14cba3b5c3ee9d3653