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OliverBScott
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Fixed formatting
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tests/prioritization/test_original_rules.py

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -375,21 +375,21 @@ def test_scheme_18():
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the seven membered diazepinenone ring remaining is equal for all four molecules.
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"""
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378-
d = 'CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3' # Diazepam
378+
d = 'CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3' # Diazepam
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b = 'C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3' # Bromazepam
380-
z = 'CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C' # Zolazepam
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c = 'CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C' # Clotiazepam
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z = 'CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C' # Zolazepam
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c = 'CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C' # Clotiazepam
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383-
original_results = [ # MOLECULES | # HIERARCHY
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canon('O=C1CN=C(c2ccccc2)c2ccccc2N1'), # Diazepam (murcko) | (3)
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canon('O=C1CN=Cc2ccccc2N1'), # Diazepam + Bromazepam | (2)
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canon('O=C1CN=C(c2ccccn2)c2ccccc2N1'), # Bromazepam (murcko) | (3)
383+
original_results = [ # MOLECULES | # HIERARCHY
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canon('O=C1CN=C(c2ccccc2)c2ccccc2N1'), # Diazepam (murcko) | (3)
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canon('O=C1CN=Cc2ccccc2N1'), # Diazepam + Bromazepam | (2)
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canon('O=C1CN=C(c2ccccn2)c2ccccc2N1'), # Bromazepam (murcko) | (3)
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canon('O=C1CN=C(c2ccccc2)c2cn[nH]c2N1'), # Zolazepam (murcko) | (3)
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canon('O=C1CN=Cc2cn[nH]c2N1'), # Zolazepam | (2)
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canon('O=C1CN=C(c2ccccc2)c2ccsc2N1'), # Clotiazepam (murcko) | (3)
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canon('O=C1CN=Cc2ccsc2N1'), # Clotiazepam | (2)
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canon('O=C1CN=CC=CN1'), # ALL | (1)
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# < TOTAL: 8 > #
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canon('O=C1CN=Cc2cn[nH]c2N1'), # Zolazepam | (2)
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canon('O=C1CN=C(c2ccccc2)c2ccsc2N1'), # Clotiazepam (murcko) | (3)
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canon('O=C1CN=Cc2ccsc2N1'), # Clotiazepam | (2)
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canon('O=C1CN=CC=CN1'), # ALL | (1)
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# < TOTAL: 8 > #
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]
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molecules = [Chem.MolFromSmiles(x) for x in [d, b, z, c]]

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