Package CHEM :: Package CombiCDB :: Module ReactionScreen :: Class AromaticChangeScreen
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Class AromaticChangeScreen



BaseScreen.BaseScreen --+
                        |
                       AromaticChangeScreen

For reaction molecule objects, determine whether any aromatic system was formed (or destroyed) between the reactants and products.
>>> screen = AromaticChangeScreen(True);
>>> screen.screenSmiles("C=CC=C.C=C>>C1CC=CCC1");
False
>>> 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 = AromaticChangeScreen(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");
False
>>> screen.screenSmiles("c1cnn[nH]1>>N=[N+]=[N-].C#C");
True


Instance Methods [hide private]
 
__init__(self, 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, formation=True)
(Constructor)

 
Constructor.  
formation
    Indicates if the screen is to allow reactions where
    there is "formation" of aromatic systems.
    That is, where there are more such systems in the products
    than reactants.  If false, will instead look for
    "destruction" where there are fewer such systems in the
    products than reactants.

screenMolecule(self, mol)

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