Size analysis -Second, for each of the fiby extracted conformers, the molecule size is assessed, and size is weighted by the energy of the conformer from which it was calculated. From these sizes, we generate a distribuVon using a kernel density esVmate (KDE). EssenVally, the KDE is a measure of the probability that the chemical system (POC or solvent) will take on a parVcular size and can be considered as a histogram of the dynamic dimensions of the system. In the case of PLs, we are concerned with measuring the pore carrier cavity window diameter, and the solvent dimensions. Thus, pore carriers and solvents are treated with separate size analysis workflows.