The novel size-exclusivity predicVon algorithm presented here is comprised of three main stages (Figures and): (i) system setup; (ii) size analysis; and (iii) size-exclusivity assessment. POC and solvent molecules are treated independently unVl the final size comparison to determine size-exclusivity. Each stage is described briefly below using a representaVve and well-characterised POC, CC3. Full computaVonal details of all stages are found in the SupporVng InformaVon SecVon S5 and the code is available on Github (github.com/ausVn-mroz/SPLASHD).