schrodinger.active_learning.al_ligand_ml_utils module

schrodinger.active_learning.al_ligand_ml_utils.addExtraFeatures(training_csv, batched_csv_files, extra_features)

Read extra features from the batched csv input files. Add them to the training data. This only works for AL-FEP since the batched csv files can be read in RAM.

Args:

training_csv (str): Path to the training CSV file. batched_csv_files (list): List of paths to the batched CSV files. extra_features (str): Name of the extra features column.

Returns:

None

schrodinger.active_learning.al_ligand_ml_utils.check_license()

Check for the existence of the AUTOQSAR license and exit with an error message if it doesn’t.

schrodinger.active_learning.al_ligand_ml_utils.setup_large_dataset_workers()

Determines the number of cores available on a host and deducts 1 CPU from the maximum number of available cores to avoid monopolizing all cores. If only one core is available, returns 1.