How to enumerate all possible stereoisomers of a molecule with a not defined stereocenter?
Starting from a certain molecule with possibly undefined sp3 stereocenters (R/S) is it possible to enumerate with OpenBabel all the possible stereisomers as different molecules?
Any help is appreciated. Thanks
I while ago I wrote this code in Python to enumerate all/undefined chiral centers in a
It works fairly well, although, you may want to check your structures if you're generating
3D coordinates, since at least the stable version of OpenBabel (2.3.2) has some issues
with chiral centers in (multiple?)rings.