Re: [Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data

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: > > > > sup

[Rdkit-discuss] Issue with SmilesMolSupplier using FreeSolv data

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 Pan