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
bonds labeled by order and end atom atomic symbols
("C","N","O","H","Br","Cl",etc.)
with respective count values.
|
|
__init__(self)
Default constructor, modify a few attributes to interpret as
molecule feature extractor. |
|
|
|
|
__call__(self,
obj)
Create a dictionary keyed by the bonds that exist in the input
object, with values equal to the counts of how many times each of
those bond types appear in the molecule. |
|
|
|
|
objectDescription(self,
obj)
Input is a molecule object, just return the canonical SMILES
representation |
|
|
|
|
getNameID(self,
obj)
Input is a molecule object, return the molecule's Title
property |
|
|
|
Inherited from BaseFeatureExtractor.BaseFeatureExtractor:
loadArgs,
loadOptions,
main,
outputFeatures
|