@@ -375,21 +375,21 @@ def test_scheme_18():
375375 the seven membered diazepinenone ring remaining is equal for all four molecules.
376376 """
377377
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
379379 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
381- c = 'CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C' # Clotiazepam
380+ z = 'CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C' # Zolazepam
381+ c = 'CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C' # Clotiazepam
382382
383- original_results = [ # MOLECULES | # HIERARCHY
384- canon ('O=C1CN=C(c2ccccc2)c2ccccc2N1' ), # Diazepam (murcko) | (3)
385- canon ('O=C1CN=Cc2ccccc2N1' ), # Diazepam + Bromazepam | (2)
386- canon ('O=C1CN=C(c2ccccn2)c2ccccc2N1' ), # Bromazepam (murcko) | (3)
383+ original_results = [ # MOLECULES | # HIERARCHY
384+ canon ('O=C1CN=C(c2ccccc2)c2ccccc2N1' ), # Diazepam (murcko) | (3)
385+ canon ('O=C1CN=Cc2ccccc2N1' ), # Diazepam + Bromazepam | (2)
386+ canon ('O=C1CN=C(c2ccccn2)c2ccccc2N1' ), # Bromazepam (murcko) | (3)
387387 canon ('O=C1CN=C(c2ccccc2)c2cn[nH]c2N1' ), # Zolazepam (murcko) | (3)
388- canon ('O=C1CN=Cc2cn[nH]c2N1' ), # Zolazepam | (2)
389- canon ('O=C1CN=C(c2ccccc2)c2ccsc2N1' ), # Clotiazepam (murcko) | (3)
390- canon ('O=C1CN=Cc2ccsc2N1' ), # Clotiazepam | (2)
391- canon ('O=C1CN=CC=CN1' ), # ALL | (1)
392- # < TOTAL: 8 > #
388+ canon ('O=C1CN=Cc2cn[nH]c2N1' ), # Zolazepam | (2)
389+ canon ('O=C1CN=C(c2ccccc2)c2ccsc2N1' ), # Clotiazepam (murcko) | (3)
390+ canon ('O=C1CN=Cc2ccsc2N1' ), # Clotiazepam | (2)
391+ canon ('O=C1CN=CC=CN1' ), # ALL | (1)
392+ # < TOTAL: 8 > #
393393 ]
394394
395395 molecules = [Chem .MolFromSmiles (x ) for x in [d , b , z , c ]]
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