get_dataset module

Main workflow to calculate the compound-target pairs dataset.

get_dataset.get_ct_pair_dataset(chembl_con: Connection, args: CalculationArgs, out: OutputArgs)[source]

Calculate and output the compound-target pair dataset.

Parameters:

  • chembl_con (sqlite3.Connection) – Sqlite3 connection to ChEMBL database

  • args (CalculationArgs) – Arguments related to how to calculate the dataset

  • out (OutputArgs) – Arguments related to how to output the dataset