[Fix] Compound Grouping, Identity prediction of enviFormer, Setting params (#337)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#337
This commit is contained in:
2026-02-20 10:14:28 +13:00
parent 0ff046363c
commit d2c2e643cb
8 changed files with 43 additions and 20 deletions

View File

@ -6,5 +6,5 @@ from utilities.chem import FormatConverter
class FormatConverterTestCase(TestCase):
def test_standardization(self):
smiles = "C[n+]1c([N-](C))cccc1"
standardized_smiles = FormatConverter.standardize(smiles)
standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
self.assertEqual(standardized_smiles, "CN=C1C=CC=CN1C")