Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)?

isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

MIT License

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Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)? #63

Open craldaz opened 9 months ago

craldaz commented 9 months ago

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.

LiuCMU commented 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.