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Runtime error
Runtime error
Remove unsupported RDKit param
Browse files
app.py
CHANGED
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@@ -226,7 +226,6 @@ def _embed_smiles_in_3d(smiles: str, seed: int):
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mole = Chem.AddHs(_mol_from_smiles(smiles))
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params = AllChem.ETKDGv3()
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params.randomSeed = seed + 1
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params.maxAttempts = 20
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status = AllChem.EmbedMolecule(mole, params)
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if status == -1:
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params.useRandomCoords = True
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mole = Chem.AddHs(_mol_from_smiles(smiles))
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params = AllChem.ETKDGv3()
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params.randomSeed = seed + 1
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status = AllChem.EmbedMolecule(mole, params)
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if status == -1:
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params.useRandomCoords = True
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