drugforge.alchemy.cli.utils.report_alchemize_clusters
- drugforge.alchemy.cli.utils.report_alchemize_clusters(alchemical_clusters, outsiders)[source]
does some reporting alchemical cluster and outsider composition for asap-alchemy.prep.alchemize(). Returns dicts that report {number-of-compounds-in-cluster : number-of-clusters-of-this-size, ..} for both alchemical clusters and outsider clusters. Also returns the total number of compounds in alchemical clusters.