Open craldaz opened 9 months ago
Hello, I feel it's more about using RDKit rather than Auto3D. Enumerating tautomers and stereoisomers using SMILES can be achieved with existing RDKit functions rdMolStandardize.TautomerEnumerator
and AllChem.EmbedMultipleConfs
. There are many examples code on the Internet.
As the title suggests, I am interested in using auto3d to just print out the smiles of the missing isomers for a SMILE string. Is that possible? Would be a great tutorial notebook!
Thanks.