Command line interface If no customisation is required, the package also offers a command line interface for quick setup of experiments with default implementations of the most common tasks. The package contains three main executable scripts: (1) dataset.py, (2) train.py and (3) generate.py. These scripts are usually executed in order to preprocess input data, train new models and generate a virtual library of compounds. These scripts are installed with the package drugex. Each script also automatically logs standard input and output, tracks the history of executed commands and stores generated data outputs so that they can be retrieved later which adds to the reproducibility of experiments. Documentation Both API and CLI usage is documented and we have tried to provide sufficient description of each interface, class and function.