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BaseScreen.BaseScreen --+ | RingChangeScreen
>>> screen = RingChangeScreen([5,6],True) >>> screen.screenSmiles("C=CC=C.C=C>>C1CC=CCC1"); True >>> screen.screenSmiles("N=[N+]=[N-].C#C>>c1cnn[nH]1"); True >>> screen.screenSmiles("C.C=C>>C1CC1"); False >>> screen.screenSmiles("CC.C=C>>C1CCC1"); False >>> screen.screenSmiles("C1CC=CCC1>>C=CC=C.C=C"); False >>> screen.screenSmiles("c1cnn[nH]1>>N=[N+]=[N-].C#C"); False
>>> screen = RingChangeScreen([6, 5],False) >>> screen.screenSmiles("C=CC=C.C=C>>C1CC=CCC1"); False >>> screen.screenSmiles("N=[N+]=[N-].C#C>>c1cnn[nH]1"); False >>> screen.screenSmiles("C.C=C>>C1CC1"); False >>> screen.screenSmiles("CC.C=C>>C1CCC1"); False >>> screen.screenSmiles("C1CC=CCC1>>C=CC=C.C=C"); True >>> screen.screenSmiles("c1cnn[nH]1>>N=[N+]=[N-].C#C"); True
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Constructor. ringSizes is a list specifying the ring sizes to be considered. For example, [5,6] for 5 and 6 membered rings. formation Indicates if the screen is to allow reactions where there is "formation" of the indicated ring size. That is, where there are more such rings in the products than reactants. If false, will instead look for "destruction" where there are fewer such rings in the products than reactants. |
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