Re: [Rdkit-discuss] In a pickle with pandas
Hi, Tim, PandasTools.RenderImagesInAllDataFrames(images=True)solve the problem. Here is a jupyter notebook example.rdkit 2020.03.2 pandas 1.0.3 -- Original -- From: "Tim Dudgeon"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
Re: [Rdkit-discuss] In a pickle with pandas
Strange. It's just started working now. I can't explain it. On 30/03/2020 08:30, Markus Heller wrote: Probably not the reason, but there was an older version of pandas, 0.24 IIRC, that dinner render the molecules correctly. Can you perform calculations on the mol objects? On Mar 29, 2020, at 4:07 AM, Tim Dudgeon wrote: I'm finding that if I create a pandas dataframe using PandasTools.LoadSDF() and then write the dataframe out using df.to_pickle() then I can read that pickle back in as a dataframe, but the RDKit molecules don't get handled correctly. Is there a way to fix this? ___ 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
Re: [Rdkit-discuss] In a pickle with pandas
Probably not the reason, but there was an older version of pandas, 0.24 IIRC, that dinner render the molecules correctly. Can you perform calculations on the mol objects? On Mar 29, 2020, at 4:07 AM, Tim Dudgeon wrote: I'm finding that if I create a pandas dataframe using PandasTools.LoadSDF() and then write the dataframe out using df.to_pickle() then I can read that pickle back in as a dataframe, but the RDKit molecules don't get handled correctly. Is there a way to fix this? ___ 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
