Hard to say without seeing the data, but could it be that the pandas data frame contains a bunch of molecules that are None?
-greg On Tue, Oct 1, 2019 at 10:40 AM Guillaume GODIN < guillaume.go...@firmenich.com> wrote: > Dear All, > > > > I try this code on ‘FreeSolv_SAMPL.csv’ file: > > > > suppl= Chem.SmilesMolSupplier(smi_input_file,delimiter=',', titleLine=True > ,smilesColumn=2) > > i=0 > > for mol in suppl: > > if mol != None: > > i+=1 > > print(Chem.MolToSmiles(mol)) > > print(i) > > > > While Code MolToSmiles works fine using a Pandas loader to get the 642 > molecules, the upper code using SmilesMolSupplier return only 488 molecules. > > > > Any idea why it’s not identical ? > > > > BR, > > > > Guillaume > > > > *********************************************************************************** > DISCLAIMER > This email and any files transmitted with it, including replies and > forwarded copies (which may contain alterations) subsequently transmitted > from Firmenich, are confidential and solely for the use of the intended > recipient. The contents do not represent the opinion of Firmenich except to > the extent that it relates to their official business. > > *********************************************************************************** > _______________________________________________ > 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
