Hi Tim, I’ll take a look later and get back to you.
Cheers, p. > On 17 Apr 2020, at 18:55, Tim Dudgeon <tdudgeon...@gmail.com> wrote: > > I'm wanting to use AllChem.ConstrainedEmbed() to generate a conformer of a > molecule tethered to a molecule that should always have some MCS. I found > some code on the internet that mostly works, but I don't fully understand. > > It generally works as planned, but for a small number of examples it fails. > > Can someone guide me to what is wrong. Here is an example (good and bad): > > https://github.com/tdudgeon/jupyter_mpro/blob/master/tethering.ipynb > > > > > _______________________________________________ > 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
