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