Hi Mike This should work
DF[‘HAC’] = [Chem.Lipinski.HeavyAtomCount(mol) for mol in DF[‘Molecule’]] Best regards, Jan On 31 Oct 2019, at 10.16, Mike Mazanetz <mi...@novadatasolutions.co.uk<mailto:mi...@novadatasolutions.co.uk>> wrote: 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 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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