Commit 0d2a7d50 authored by Joe Gomes's avatar Joe Gomes
Browse files

Small fix to MolecularWeightSplitter

parent fe6205ab

deepchem/splits/__init__.py

+1 −1
Original line number Diff line number Diff line
@@ -111,7 +111,7 @@ class MolecularWeightSplitter(Splitter): 


    df = samples.compounds_df

    mws = []

    for _, row in smiles_df.iterrows():

    for _, row in df.iterrows():

        mol = Chem.MolFromSmiles(row['smiles'])

        mw = Chem.rdMolDescriptors.CalcExactMolWt(mol)

        mws.append(mw)

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