Follow-up after some digging: I did do a substructure search in the affected Jupyter notebooks, specifically while calculating ESOL (using the function calc_esol() in esol.py from Pat Walters' github: https://github.com/PatWalters/solubility). This seems to explain why the matches are highlighted in the molecule column in my dataframe.
I still haven't figured out how to turn this highlighting off though. Neither web searches nor searches in the RDkit docs were successful, or I have searched using the wrong terms ... How can this be done? Cheers Markus From: Markus Heller <mhel...@admarebio.com> Sent: November 13, 2019 5:01 PM To: rdkit-discuss (rdkit-discuss@lists.sourceforge.net) <rdkit-discuss@lists.sourceforge.net> Subject: [Rdkit-discuss] Random (?) highlighting in pandas dataframe Hi all, I have an issue with molecule rendering in a pandas dataframe. I read a csv file with SMILES strings and names into a dataframe, and add a mol column to the dataframe based on the SMILES. I then display the molecules in the dataframe like so: from IPython.display import HTML HTML(df.to_html()) What happens is that most of the molecules have a substructure highlighted, but not all. My questions are: why is there a substructure highlighted, and how can I turn it off? More details: it happens in a new Jupyter notebook with compounds I save as SMILES or SDF that I obtained from a substructure search done with RDkit in a *different* notebook. In the notebook where the issue arises, I have not performed any searches, nor have I specified a substructure for highlighting. I'm confused. Thanks Markus _______________________________________________ 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
