Hi Mike, As a general comment, "This doesn't work" is not very helpful, because if it did, you wouldn't be asking :)
Including error messages etc. would be very helpful and would also (most likely) get you an answer much faster ... Markus From: Mike Mazanetz <[email protected]> Sent: Thursday, October 31, 2019 2:17 AM To: 'RDKit Discuss' <[email protected]> Subject: [Rdkit-discuss] calculating molecular properties on a Pandas dataframe Molecule Hi RDKit Gurus, I've followed the docs and created a molecule column in my Pandas dataframe. However, I do not seem to be able to do molecular operations on the column. For example, if you had a SMILES column, how would you calculate heavy atom count and append this result to a new column? This doesn't work: DF['HAC'] = Chem.Lipinski.HeavyAtomCount(DF['Molecule']) Where the Molecule column is generated by PandasTools.AddMoleculeColumnToFrame Thanks, mike
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