Table 4.

Available input parameters for the code to generate the dataset.

Parameter	Required	Default	Explanation
--chembl, -v	No	None	ChEMBL version. The latest available ChEMBL version is used if this is not set.
--sqlite, -s	No	None	Path to SQLite database. If this is not set, ChEMBL is downloaded as an SQLite database and handled using the chembl_downloader package.
--output, -o	Yes	—	Path to write the output files to.
--delimiter, -d	No	;	Delimiter in output csv-files.
--all_sources	No	—	Include all sources if this is set. By default, this is not set, and the dataset is calculated based on only literature sources.
--rdkit	No	—	Calculate RDKit-based compound properties if this is set.
--excel	No	—	Write the results to excel. Note: this may fail if the output is too large. The results will always be written to csv.
--BF	No	—	Write the subsets based on binding and functional assays.
--B	No	—	Write the subsets based on binding assays.
--debug	No	—	Log additional debugging information.