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Update README.md
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README.md
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@@ -133,7 +133,8 @@ then load, featurize, split, fit, and evaluate the a catboost model
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from molflux.modelzoo import load_from_dict as load_model_from_dict
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from molflux.metrics import load_suite
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def modify_smiles(example):
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if example['smiles'] == 'O=Brc1ccc(\\C=C\\C(=O)c2ccccc2)cc1':
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from molflux.modelzoo import load_from_dict as load_model_from_dict
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from molflux.metrics import load_suite
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Due to the presence of a compound containing trivalent bromine in the dataset, a SMILES parsing error occurs.
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Therefore, the code to modify the SMILES should be added. (modify_smiles)
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def modify_smiles(example):
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if example['smiles'] == 'O=Brc1ccc(\\C=C\\C(=O)c2ccccc2)cc1':
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