dataset module

Dataclass for handling the calculated compound-target pair dataset and related data.

class dataset.Dataset(df_result: DataFrame, drug_mechanism_pairs_set: set, drug_mechanism_targets_set: set, df_sizes_all: DataFrame, df_sizes_pchembl: DataFrame)[source]

Bases: object

Calculated compound-target pairs dataset (df_results) and related data.

  • df_result: Pandas DataFrame with the full dataset

  • drug_mechanism_pairs_set: Set of compound-target pairs in the drug_mechanism table, used for DTI assignments

  • drug_mechanism_targets_set: Set of targets in the drug_mechanism table, used for DTI assigments

  • df_sizes_all: Pandas DataFrame of intermediate sizes of the dataset, used for debugging

  • df_sizes_pchembl: Pandas DataFrame of intermediate sizes of the dataset, restricted to entries with a pchembl value, used for debugging

df_result: DataFrame
df_sizes_all: DataFrame
df_sizes_pchembl: DataFrame
drug_mechanism_pairs_set: set
drug_mechanism_targets_set: set