The shell being used is:  /bin/bash
Running pipeline...
Running the pipeline with manual routes.
Elaborating compound: CC(=O)Nc1cncc(OCC(=O)N2CCOCC2)c1
┌──────────────────────────────────────────────────────────────────────────────┐
│                                 PyRosetta-4                                  │
│              Created in JHU by Sergey Lyskov and PyRosetta Team              │
│              (C) Copyright Rosetta Commons Member Institutions               │
│                                                                              │
│ NOTE: USE OF PyRosetta FOR COMMERCIAL PURPOSES REQUIRE PURCHASE OF A LICENSE │
│         See LICENSE.PyRosetta.md or email license@uw.edu for details         │
└──────────────────────────────────────────────────────────────────────────────┘
PyRosetta-4 2024 [Rosetta PyRosetta4.conda.linux.cxx11thread.serialization.CentOS.python312.Release 2024.16+release.bc4dfa1b240a4138da057c7de791d08506956c8d 2024-04-16T10:39:11] retrieved from: http://www.pyrosetta.org
Step 1 in this route using Amidation
Looking for analogue library .pkl.gz if already created...
Running superstructure search for CC(=O)O. Only searching for building blocks.
An error occurred in the route elaboration: 403 Client Error: Forbidden for url: https://api.postera.ai/api/v1/superstructure/
Traceback (most recent call last):
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/cobblers_workshop/CobblersWorkshop.py", line 64, in get_final_library
    current_library = cobbler_bench.find_analogues()
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/cobblers_workshop/CobblerBench.py", line 85, in find_analogues
    self.library.create_library()
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/cobblers_workshop/Library.py", line 58, in create_library
    df, analogue_columns = self.process_reactant(reactant, reactant_smarts, analogue_prefix)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/cobblers_workshop/Library.py", line 75, in process_reactant
    analogues_full: Dict[str, float] = postera_search.perform_database_search(reactant)
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/Postera.py", line 40, in perform_database_search
    hits: List[Tuple[str, float]] = self.perform_superstructure_search(smiles)
                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/Postera.py", line 54, in perform_superstructure_search
    superstructure_hits: List[Dict] = Postera.get_search_results(
                                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/Postera.py", line 167, in get_search_results
    response = Postera.get_resp_json(url, api_key, data)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/xchem-fragalysis-2/kfieseler/syndirella/syndirella/Postera.py", line 110, in get_resp_json
    response.raise_for_status()
  File "/opt/xchem-fragalysis-2/kfieseler/conda/envs/syndirella/lib/python3.12/site-packages/requests/models.py", line 1021, in raise_for_status
    raise HTTPError(http_error_msg, response=self)
requests.exceptions.HTTPError: 403 Client Error: Forbidden for url: https://api.postera.ai/api/v1/superstructure/

Could not get the final library for compound CC(=O)Nc1cncc(OCC(=O)N2CCOCC2)c1. Skipping...
Finished elaborating compound CC(=O)Nc1cncc(OCC(=O)N2CCOCC2)c1 after 0:00:03.737293

Pipeline complete.
Done!
         178839 function calls (174244 primitive calls) in 3.748 seconds

   Ordered by: internal time

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         178839 function calls (174244 primitive calls) in 3.748 seconds

   Ordered by: cumulative time

   ncalls  tottime  percall  cumtime  percall filename:lineno(function)
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