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Update test_specific_cases.py
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add 3 cases for more constraint charged atoms
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MarioKrenn6240 authored Dec 31, 2024
1 parent 0e4b44e commit 9ba4acb
Showing 1 changed file with 7 additions and 1 deletion.
8 changes: 7 additions & 1 deletion tests/test_specific_cases.py
Original file line number Diff line number Diff line change
Expand Up @@ -337,4 +337,10 @@ def test_large_selfies_decoding():
large_selfies = "[C]" * 1024
expected_smiles = "C" * 1024

assert decode_eq(large_selfies, expected_smiles)
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")

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