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