Package CHEM :: Package Annotation :: Module ChemicalAnnotators :: Class EnthalpyAnnotator

Class EnthalpyAnnotator

BaseAnnotator.BaseAnnotator --+    
                              |    
  BaseAnnotator.SingleAnnotator --+
                                  |
                                 EnthalpyAnnotator

Predicts the enthalpy (heat) of formation for the molecule, based on linear regression of simple tree, ring and aromaticity features for now.

DocTest examples. Specific values provided will likely not be precise as try to improve accuracy with different methods, etc.

>>> annotator = EnthalpyAnnotator();
>>> print "%.1f" % callBySmiles( annotator, "CC(N)O")[0];
112.1
>>> print "%.1f" % callBySmiles( annotator, "CC1NCOCO1")[0];
424.8

Instance Methods

[hide private]

__init__(self)
Always set specificCols to None, doesn't make sense to filter a single annotator that can only produce 1 value.

getFeatureValueFilename(self)
Return the full path to the file containing the feature values needed to make predictions for new molecules.

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]

featureExtractors = []

featureRegression = <CHEM.DB.rdb.search.NameRxnPatternMatching...

featureValueDict = <CHEM.DB.rdb.search.NameRxnPatternMatchingM...

__featureValueFilename = <CHEM.DB.rdb.search.NameRxnPatternMat...

Inherited from BaseAnnotator.BaseAnnotator: specificCols

Method Details

[hide private]

init(self)
(Constructor)

Always set specificCols to None, doesn't make sense to filter a single annotator that can only produce 1 value.

Overrides: BaseAnnotator.SingleAnnotator.__init__: (inherited documentation)

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)

Class Variable Details

[hide private]

featureRegression

Value:

None

featureValueDict

Value:

None

__featureValueFilename

Value:

None

Class EnthalpyAnnotator

__init__(self) (Constructor)

allColumns(self)

allValues(self, input)

featureRegression

featureValueDict

__featureValueFilename

init(self)
(Constructor)