Simple extractor just for testing purposes. Conceptually develops a
feature vector with one cell per element of the periodic table, with
values equal to the number of times the respective element appears for a
given input molecule.
Specifically develops a feature dictionary for molecules keyed by the
ring symbols
("C-Ring-5-Degree-3","N-Ring-6-Degree-2",etc.) with
respective count values.
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__init__(self)
Default constructor, modify a few attributes to interpret as
molecule feature extractor. |
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__call__(self,
obj)
Create a dictionary keyed by the atomic symbols of all atoms that
exist in the input object, with values equal to the counts of how
many times each of those atoms appear in the molecule. |
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objectDescription(self,
obj)
Input is a molecule object, just return the canonical SMILES
representation |
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getNameID(self,
obj)
Input is a molecule object, return the molecule's Title
property |
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Inherited from BaseFeatureExtractor.BaseFeatureExtractor:
loadArgs,
loadOptions,
main,
outputFeatures
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