Package CHEM :: Package CombiCDB :: Module ReactionScreen :: Class RingChangeScreen
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Class RingChangeScreen



BaseScreen.BaseScreen --+
                        |
                       RingChangeScreen

For reaction molecule objects, determine whether a ring system was formed (or destroyed) between the reactants and products.
>>> 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


Instance Methods [hide private]
 
__init__(self, ringSizes, formation=True)
Constructor.
 
screenMolecule(self, mol)
Primary functional method.

Inherited from BaseScreen.BaseScreen: clearParameters, getParameter, prepareParameters, runScreen, runScreenByFilename, screenSmiles, setOEIS, setOEOS, setParameter

Class Variables [hide private]

Inherited from BaseScreen.BaseScreen: mOEIS, mOEOS, mParameters

Method Details [hide private]

__init__(self, ringSizes, formation=True)
(Constructor)

 
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.

screenMolecule(self, mol)

 
Primary functional method. See class documentation for screening criteria.
Overrides: BaseScreen.BaseScreen.screenMolecule