import Auto3D
from Auto3D import Auto3DOptions, main
from Auto3D.tautomer import get_stable_tautomers

Tautomer Enumeration with Custom NNP

This notebook demonstrates how to use a custom neural network potential for tautomer enumeration.

# define a custom NNP

import os, sys
root = os.path.dirname(os.path.dirname(os.path.abspath("__file__")))
sys.path.append(os.path.dirname(__file__))

import Auto3D
from Auto3D import Auto3DOptions
from Auto3D.tautomer import get_stable_tautomers

input_path = os.path.join(root, "example", "files", "sildnafil.smi")

if __name__ == "__main__":
    config = Auto3DOptions(
        path=input_path, k=1, enumerate_tautomer=True, tauto_engine="rdkit",
        optimizing_engine="userNNP",  # Use userNNP for tautomers
        max_confs=10, patience=200, use_gpu=False
    )
    tautomer_out = get_stable_tautomers(config, tauto_k=3)