Fig. 1

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 scoring of the molecules according to the objective. The gui folder contains the scripts to set write configuration files or monitor de novo molecules. The scoring_functions folder contains modules for individual scoring functions, the folder scaffold_memory contains code that defines the diversity filters [25], and the utils folder contains 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