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BaseScreen.BaseScreen --+
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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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