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Update README.md
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Changed a class name in the README
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EBjerrum committed Mar 15, 2024
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Expand Up @@ -7,7 +7,7 @@ The intended usage is to be able to add molecular vectorization directly into sc

As example with the needed scikit-learn and -mol imports and RDKit mol objects in the mol_list_train and _test lists:

pipe = Pipeline([('mol_transformer', MorganTransformer()), ('Regressor', Ridge())])
pipe = Pipeline([('mol_transformer', MorganFingerprintTransformer()), ('Regressor', Ridge())])
pipe.fit(mol_list_train, y_train)
pipe.score(mol_list_test, y_test)
pipe.predict([Chem.MolFromSmiles('c1ccccc1C(=O)C')])
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