"""
tests.py
Created by: Martin Sicho
On: 22.04.22, 13:40
"""
from unittest import TestCase
from drugex.molecules.converters.standardizers import DefaultStandardizer
from drugex.molecules.mol import DrExMol
from drugex.molecules.suppliers import StandardizedSupplier, ListSupplier
[docs]class TestStandardizer(TestCase):
[docs] def test_default(self):
"""
Tests whether the default standardizer is working as expected.
Returns: None
"""
standardized_mols = StandardizedSupplier(["c1ccccc1CN(=O)", "CC(=O)[O-]", "CCCCn1cc[n+](c1)C.F[P-](F)(F)(F)(F)F"], standardizer=DefaultStandardizer())
expected = (
"O=NCc1ccccc1", # canonical
"CC(=O)O", # without charge
"CCCCn1cc[n+](C)c1", # remove salt
# TODO: add more cases
)
for mol, expected_mol in zip(standardized_mols, expected):
self.assertTrue(mol == expected_mol)