From 9ba4acb4e9dd9ff5e80ab2f4deccee3323fd2a35 Mon Sep 17 00:00:00 2001 From: Mario Krenn <46604014+MarioKrenn6240@users.noreply.github.com> Date: Tue, 31 Dec 2024 18:36:58 +0100 Subject: [PATCH] Update test_specific_cases.py add 3 cases for more constraint charged atoms --- tests/test_specific_cases.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/tests/test_specific_cases.py b/tests/test_specific_cases.py index 7bb2f39..6d58f39 100644 --- a/tests/test_specific_cases.py +++ b/tests/test_specific_cases.py @@ -337,4 +337,10 @@ def test_large_selfies_decoding(): large_selfies = "[C]" * 1024 expected_smiles = "C" * 1024 - assert decode_eq(large_selfies, expected_smiles) \ No newline at end of file + assert decode_eq(large_selfies, expected_smiles) + +def test_novel_charged_symbols(): + """Test decoding of updated constraints for charged atoms (update in 2.2.0).""" + assert decode_eq("[N][#C+1][#NH1][#C@H1]", "N#[C+1]") + assert decode_eq("[O+1][=P+1][#P-1][#C@@]", "[O+1]=[P+1]=[P-1]=[C@@]") + assert decode_eq("[=C-1][#S+1][#B]", "[C-1]#[S+1]=B")