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e73ce34 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 | from __future__ import annotations
import pytest
from DECIMER import predict_SMILES
from rdkit import Chem
@pytest.fixture
def test_smiles():
return "CN1C(=O)C2=C(N=CN2C)N(C)C1=O"
def test_imagetosmiles(test_smiles):
img_path = "tests/caffeine.png"
expected_result = test_smiles
actual_result = predict_SMILES(img_path)
mol = Chem.MolFromSmiles(actual_result)
if mol:
actual_result_canonical = Chem.MolToSmiles(
mol,
isomericSmiles=True,
kekuleSmiles=True,
)
assert expected_result == actual_result_canonical
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