Hi, Pandas apply function will work too.
AddMoleculeColumnToFrame(DF, "Smiles") at first. Default setting, rdkit mol object will be added "ROMol" column in your dataframe. https://www.rdkit.org/docs/source/rdkit.Chem.PandasTools.html Then call apply function to apply a calculation function an axis of ROMol. https://pandas.pydata.org/pandas-docs/stable/reference/api/pandas.DataFrame.apply.html DF['HAC'] = DF["ROMol"].apply(Chem.Lipinski.HeavyAtomCount) Best regards, Taka 2019年10月31日(木) 18:30 Jan Halborg Jensen <jhjen...@chem.ku.dk>: > 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> > 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 > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
