Some unittests are available in the tests directory and can be run in the following way.
cd molscore/tests
python -m unittest
Or any individual test at a time, for example,
python test_docking.py
Note that any scoring functions that spin up a flask server cannot be run with unittest which does not properly invoke the server. Therefore you must use pytest to test these features. Once installed it can be run via the following command. Note that pytest is directly compatible with running unittests too, if preferred... nice.
pytest pytest_servers.py
Although no officially 'tests', you can run any configuration file to test it runs and check the output, for example,
python run_configs.py <path_to_config1> <path_to_config2> <path_to_dir_of_configs>
Additionally, if you wish to run a preset benchmark you can run the following file.
python run_benchmark.py GuacaMol
Run with python run_benchmark.py --help to see available preset benchmarks.