Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans

linear solutions, and are chemically diverse so that they do not repeat only minor variations in the same chemical theme. This paper describes a family of reaction network algorithms that address this problem by (i) using recursive formulae to assign realistic prices to individual pathways and (ii) applying penalties to chemically similar strategies so that they are not dominating the top-scoring routes. Synthetic examples are provided to illustrate how these algorithms can be implemented - on the timescales of ∼1 s even for large graphs - to rapidly query the space of synthetic solutions under the scenarios of different reaction yields and/or costs associated with performing reaction operations on different scales.