Thank you (both you and Christos), it works beautifully. Can you tell I'm learning the ropes of all this stuff right now?
Regards Gianluca On Thu, Jul 25, 2019 at 5:01 PM Greg Landrum <greg.land...@gmail.com> wrote: > > Hi Gianluca, > > This one turns out to be pretty easy: you just add the molecules as a column > and then call: > PandasTools.RenderImagesInAllDataFrames(images=True) > Or, if you just want to change the rendering for a single DataFrame, you can > call: > PandasTools.ChangeMoleculeRendering(df) > > Here's a gist demonstrating: > https://gist.github.com/greglandrum/914ae66fd2f97addbbd472ae726567b1 > > -greg > > > On Thu, Jul 25, 2019 at 4:45 PM Gianluca Sforna <gia...@gmail.com> wrote: >> >> Hi all, >> is it possible to manually add molecules to a pandas dataframe? I am >> reading a bunch of mol2 files, adding some properties (including some >> atom highlighting), then I'd like to add the resulting molecule to the >> dataframe in order to show its depiction along with the data. >> However, API docs and examples I found around always assume you have a >> SMILES string to start with. >> >> Any pointers? >> >> -- >> Gianluca Sforna >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Gianluca Sforna _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
