moleval The moleval sub-package is largely an extension of the MOSES suite of evaluation metrics computed for de novo molecules given a set (or sets) of reference molecules. The main element of this sub-package is the GetMetrics class found in the metrics.py module. This is initialised by optionally specifying some reference datasets (for example, train and test sets used for the measurement of extrinsic properties), and it then takes as input a list of de novo molecules and outputs the respective calculated metrics. Additionally, the CSV output file written by molscore can be provided to the statistics_by_n.py script, which computes evaluation metrics and basic statistics (mean, median and standard deviation) per n molecules or n column values (e.g., per 100 steps).