The investigation involved five distinct Neo4j database configurations: Multiproduct Reactions with Ambiguous Reactions with Duplicates, Multiproduct Reactions with Ambiguous Reactions (+/+), Multiproduct Reactions with No Ambiguous Reactions (+/-), No Multiproduct Reactions with Ambiguous Reactions (-/+), and No Multiproduct Reactions with No Ambiguous Reactions (-/-), where the last four configurations had all duplicates removed. Reaction nodes were annotated with metadata such as predicted yield, via the differential reaction fingerprint (DRFP) based yield prediction method .