Figure : Design of the molscore and moleval sub-packages. The main elements of molscore include the manager.py module that interacts with a generative model and manages all aspects scoring molecules according to the objective, the gui folder that contains the scripts to aid in the setting up of configuration files and monitoring/analysis of de novo molecule, the scoring_functions folder contains modules for individual scoring functions used, scaffold_memory contains code that defines the diversity filters , and utils modules that contain the code for the transformation and aggregation functions. The main elements of the moleval package are the metrics.py module that computes evaluation metrics and the statistics_by_n.py script that computes the evaluation metrics to a molscore output file every n-steps or n-samples.