I have an example in this blog post that does what you're looking for. http://practicalcheminformatics.blogspot.com/2019/09/dissecting-hype-with-cheminformatics.html
On Tue, Sep 29, 2020 at 6:04 PM Markus Metz <metm...@gmail.com> wrote: > Thank you Kangway. > So it is list of lists for each molecule in the grid. > Perfect. > Markus > > On Sep 29, 2020, at 2:44 PM, Chuang, Kangway <kangway.chu...@ucsf.edu> > wrote: > > Hi Markus, > > The highlightAtomLists argument is looking for a list for each mol in the > mol list. Instead of highlightAtomLists=hit_ats, change it to > highlightAtomLists=[hit_ats] instead. > > Kangway > ------------------------------ > *From:* Markus Metz <metm...@gmail.com> > *Sent:* Tuesday, September 29, 2020 2:33 PM > *To:* rdkit-discuss@lists.sourceforge.net < > rdkit-discuss@lists.sourceforge.net> > *Subject:* [Rdkit-discuss] visualize substructure matches in Molecule > Grid Image > > Dear all: > I am looking for some advice. > Is there a way to highlight substructure matches in molecules displayed as > Molecule Grid Image. > I found the highlightAtomLists and highlightBondLists options but the does > not seem to work. > Does anybody know how I can accomplish this? > Please see below for an example. > Best regards, > Markus > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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