DrugFeatureSet¶

class DrugFeatureSet(**kwargs)[source]¶

Bases: collections.UserDict, Mapping[str, Mapping[str, Union[torch.FloatTensor, torchdrug.data.molecule.Molecule]]]

Drug feature set for compounds.

Methods Summary

`from_dict`(data)	Generate a drug feature set from a data dictionary.
`get_feature_matrix`(drugs)	Get the drug feature matrix for a list of drugs.
`get_molecules`(drugs)	Get the molecular structures.

Methods Documentation

classmethod from_dict(data)[source]¶

Generate a drug feature set from a data dictionary.

get_feature_matrix(drugs)[source]¶

Get the drug feature matrix for a list of drugs.

get_molecules(drugs)[source]¶

Get the molecular structures.