Auto3D.tautomer.get_stable_tautomers

Auto3D.tautomer.get_stable_tautomers(args: dict | Auto3DOptions, tauto_k: int | None = None, tauto_window: float | None = None) → str

Get stable tautomers for input molecules.

Generates low-energy conformers and selects the most stable tautomers based on either top-k or energy window criteria.

Parameters:

  • args – Configuration options as an Auto3DOptions instance. For backward compatibility, a dict with the same keys is also accepted.

  • tauto_k – Keep the top-k tautomers (mutually exclusive with tauto_window).

  • tauto_window – Keep tautomers within this energy window (kcal/mol) of the lowest energy tautomer (mutually exclusive with tauto_k).

Returns:

Path to the output SDF file containing stable tautomers.

Example

>>> from Auto3D import Auto3DOptions
>>> from Auto3D.tautomer import get_stable_tautomers
>>> args = Auto3DOptions(path="input.smi", k=1, enumerate_tautomer=True)
>>> output = get_stable_tautomers(args, tauto_k=3)