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PubChem test fails #306

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awvwgk opened this issue Mar 24, 2023 · 1 comment
Closed

PubChem test fails #306

awvwgk opened this issue Mar 24, 2023 · 1 comment

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@awvwgk
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awvwgk commented Mar 24, 2023

Describe the bug

 qcelemental/molparse/from_string.py:347: ChoicesError

During handling of the above exception, another exception occurred:

    @using_web
    def test_pubchem_multiout_g():
        subject = """
        #pubchem: gobbledegook
        #pubchem: c6h12o
        #pubchem: formaldehyde*
        pubchem: tropolone*
    """
    
        with pytest.raises(qcelemental.ChoicesError) as e:
            with xfail_on_pubchem_busy():
                qcelemental.molparse.from_string(subject, return_processed=True)
    
        try:
            with xfail_on_pubchem_busy():
                qcelemental.molparse.from_string(subject, return_processed=True)
        except qcelemental.ChoicesError as e:
            assert e.choices[10789] == "2-hydroxycyclohepta-2,4,6-trien-1-one"
>           assert e.choices[193687] == "2-hydroxy-3-iodo-6-propan-2-ylcyclohepta-2,4,6-trien-1-one"
E           KeyError: 193687

To Reproduce

Run CI in repo, see https://github.com/MolSSI/QCElemental/actions/runs/4510455239/jobs/7941427736?pr=305#step:7:1417

Expected behavior

Additional context

@coltonbh
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Yes. PubChem updated the name of this molecule. This issue is fixed in #308 . Thanks!

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