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Package CHEM :: Package CombiCDB :: Module AtomScreen :: Class AtomScreen
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Class AtomScreen



BaseScreen.BaseScreen --+
                        |
                       AtomScreen

Given a list of "acceptedAtoms" screens through molecules, only allowing those consisting of nothing but the accepted atoms to pass.

Note that hydrogens are always considered accepted atoms, especially since they are usually implied in a structure, even if not specified. >>> screen = AtomScreen(["C","N","O","F","Br"]) >>> screen.screenSmiles("CCO") True >>> screen.screenSmiles("c1ccncc1OC(=O)Br") True >>> screen.screenSmiles("c1ccncc1OC(=O)Cl") False >>> screen.screenSmiles("F[C@H]N#CO") True

Instance Methods [hide private]
 
__init__(self, acceptedAtoms)
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, acceptedAtoms)
(Constructor)

 
Constructor. Before executing runScreen(...), the caller should setOEIS(...) and setOEOS(...) for the input and output streams.

screenMolecule(self, mol)

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

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