DrugTax takes SMILES inputs and classifies the molecule according to their taxonomy, organic or inorganic kingdom and their subclasses, using a 0/1 binary classification for each one. It generates a vector of 163 features including the taxonomy classification and other key information such as number of carbons, nitrogens… These vectors can be used for subsequent molecular representation in chemoinformatic pipelines.
eos24ci
drugtax
Compound
Single
Representation
Descriptor
Integer
List
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