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api_paper_2024/example_3/similarity_docking.py

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@@ -292,10 +292,14 @@ def get_chembl_molecule(self, chemblid):
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:return:
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"""
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molecule = new_client.molecule
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# Flake thinks new_client and some of the exceptions are undefined, but if
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# we get here we will already have called import_chembl_dependencies() successfully, so
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# ignore Flake
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molecule = new_client.molecule # noqa
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try:
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m1 = molecule.filter(chembl_id=f'{chemblid}').only(['molecule_chembl_id', 'molecule_structures'])
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except (HttpApplicationError, ConnectionError, RequestException, RuntimeError, IOError) as e:
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except (HttpApplicationError, ConnectionError, RequestException, RuntimeError, IOError) as e: # noqa
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raise ChemblSearchError(chemblid, "identifier", e)
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smiles = m1[0]['molecule_structures']['canonical_smiles']

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