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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
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Inherited from Inherited from |
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featureExtractors = []
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featureRegression = <CHEM.DB.rdb.search.NameRxnPatternMatching
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featureValueDict = <CHEM.DB.rdb.search.NameRxnPatternMatchingM
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__featureValueFilename = <CHEM.DB.rdb.search.NameRxnPatternMat
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Inherited from |
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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.
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featureRegression
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featureValueDict
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__featureValueFilename
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