Package CHEM :: Package Annotation :: Module ChemicalAnnotators :: Class OEFilterAnnotator
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Class OEFilterAnnotator



BaseAnnotator.BaseAnnotator --+    
                              |    
  BaseAnnotator.SingleAnnotator --+
                                  |
                                 OEFilterAnnotator

Determine if the OEMolBase passes some set of standard OpenEye filter criteria.
>>> annotator = OEFilterAnnotator();
>>> print callBySmiles( annotator, "c1ccc(cc1)N2C(=O)C3C4c5ccccc5C(C3C2=O)S4(=O)=O")[0];
False
>>> print callBySmiles( annotator, "COc1cc2ccnc3c2c(c1OC)-c4ccccc4C3=O")[0];
True
>>> print callBySmiles( annotator, "c1ccc(cc1)N2C(=O)C3C4c5ccccc5C(C3C2=O)S4")[0];
True
>>> print callBySmiles( annotator, "CCN(CC)C1C=CCC2C1S(=O)(=O)C2(C)C")[0];
True
>>> print callBySmiles( annotator, "CC12CC(=O)C3C1(C3C(=O)C2)C")[0];
False
>>> print callBySmiles( annotator, "CNc1ccc(cc1)C=Cc2ccnc3c2cccc3")[0];
False
>>> print callBySmiles( annotator, "CC1(CNCC(N1)(C)OCc2ccccc2)C")[0];
False
>>> print callBySmiles( annotator, "c1cc-2c(cc1O)CCc3c2n(c4c3cc(cc4)O)CCN5CCOCC5")[0];
False
>>> print callBySmiles( annotator, "CCOC(=O)C1=C(N2CCOC2(C(C1c3cccc(c3)Cl)C(=O)OC)C)C")[0];
False
>>> print callBySmiles( annotator, "CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)C(C(C(CO)O)O)O)C(=O)C1)C")[0];
False


Instance Methods [hide private]
 
__init__(self, parameterFile=None)
Constructor.
 
__del__(self)
Destructor.
 
allColumns(self)
Return an ordered sequence of all the column names that this multiple annotator can generate values for.
 
allValues(self, input)
Return an ordered sequence of all the values this multiple annotator can calculate off of the input.

Inherited from BaseAnnotator.SingleAnnotator: __call__, columnName

Inherited from BaseAnnotator.BaseAnnotator: annotateDict, iteritems, iterkeys, itervalues, keys, specifyColumns, values

Class Variables [hide private]

Inherited from BaseAnnotator.BaseAnnotator: specificCols

Method Details [hide private]

__init__(self, parameterFile=None)
(Constructor)

 
Constructor. Get a handle on two temp files to save mol2 format input and output
Overrides: BaseAnnotator.SingleAnnotator.__init__

__del__(self)
(Destructor)

 
Destructor. Delete any temp files that were created.

allColumns(self)

 

Return an ordered sequence of all the column names that this multiple annotator can generate values for.

To facilitate ease of filtering with case-insensitivity, all of the values returned by this method should be lowercase.
Overrides: BaseAnnotator.BaseAnnotator.allColumns
(inherited documentation)

allValues(self, input)

 
Return an ordered sequence of all the values this multiple annotator can calculate off of the input. The order must correspond to the column list returned by allColumns so the caller can know which element is which.
Overrides: BaseAnnotator.BaseAnnotator.allValues
(inherited documentation)