Step 2-3

[yangjingyi258-collab]

cannot go through because:

metadata.loc[(metadata['SMILES'].isna()) & (metadata['COMPOUND_NAME'] == compound), 'SMILES'] = ref['SMILES'][i]
KeyError: 'COMPOUND_NAME'

[GuptaVishu2002]

It looks like the error is due to the COMPOUND_NAME field not being present in your metadata. Could you please check your metadata file to confirm whether this column exists and is named the same (including capitalization)?
If the issue persists, feel free to share your dataset with us. We’d be happy to take a closer look and help identify what might be causing the error.