Re: [Rdkit-discuss] delete a substructure

Thank you Chris. I found that one too; it is quite convenient to visualize both SMARTS and SMILES strings. On Thu, Mar 9, 2017 at 11:28 AM, Chris Swain wrote: > I use SMARTSviewer at Univ of Hamburg > > http://www.zbh.uni-hamburg.de/en/bioinformatics-server.html > > Chris > > On

Re: [Rdkit-discuss] delete a substructure

I use SMARTSviewer at Univ of Hamburg http://www.zbh.uni-hamburg.de/en/bioinformatics-server.html Chris > On 9 Mar 2017, at 17:21, rdkit-discuss-requ...@lists.sourceforge.net wrote: > > One last question I have is do you guys have

Re: [Rdkit-discuss] delete a substructure

Thanks Hongbin and Pavel for the suggestions. I am now confident that the approach Hongbin proposed to remove duplicate counts is a robust one. Now I need to revisit/recheck all my SMARTS definitions. One last question I have is do you guys have convenient online or local documents to look up

[Rdkit-discuss] show ROMol column in table

Dear all, I have trouble showing a table including a ROMol column. # Add column to dataframe PandasTools.AddMoleculeColumnToFrame(df, smilesCol='smiles') # Remove compounds that couldn't be built df = df[~df.ROMol.isnull()] This works fine, but when I want to display it (df.head()), I get the