Auto3D.tautomer.select_tautomers

Auto3D.tautomer.select_tautomers(sdf: str, k: int | None = None, window: float | None = None) → str

Select and Write the top-k or E <= window tautomers for each input SMILES Only k or window needs to be specified, NOT both.

sdf: main function output

Output: the path of the low-energy tautomer 3D conformers