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Parser uses RMG if RDKit fails to get structure
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src/Parse.jl

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -168,7 +168,12 @@ function getatomdictsmiles(smiles)
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mol.assign_representative_molecule()
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getatomdictfromrmg(mol.mol_repr)
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else
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getatomdictfromrdkit(Chem.AddHs(Chem.MolFromSmiles(smiles)))
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try
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return getatomdictfromrdkit(Chem.AddHs(Chem.MolFromSmiles(smiles)))
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catch e
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println("RDKit parsing failed, using RMG instead", e)
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return getatomdictfromrmg(molecule.Molecule().from_smiles(smiles))
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end
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end
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end
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