We curated 126 aqueous host-guest complexes involving cyclodextrin, cucurbit[n]uril, and octa-acid hosts. For complexes with cyclodextrins, there are 44 host-guest complexes with either α-cyclodextrin (αCD) or β-cyclodextrin (βCD) hosts. The majority of these complexes were obtained from Rekharsky et al., and one complex was curated from SAMPL7 (βCD with R-rimantadine ). These cyclodextrin host-guest complexes have been studied computationally and include a series of small molecules containing ammonium, carboxylate, and cyclic alcohol groups. For cucurbit[n]urils, we selected 23 complexes with cucurbit [7]uril (CB7) and 22 complexes with cucurbit [8]uril (CB8). These were curated from SAMPL challenges 3, 51 4, 7 6, 9 and 8 and several more CB7 complexes were curated from Moghaddam et al. and Kim et al. We also selected two variants of the octaacid host molecule, octa-acid (OA) with 23 complexes and tetra-endo-methyl octa-acid (TEMOA) with 14 complexes. The octa-acid complexes were curated from SAMPL challenges 4, 7 5, 8 and 6. 9 All carboxylic acid and amine groups were treated as ionized because their expected pK a were far from the neutral pH at which the binding measurements were done. We have made the structures of these 126 host-guest complexes available in the Taproom repository (). In addition to the structures, metadata files are also included that are read by OpenFF-Evaluator and contain the information necessary to perform APR calculations on these complexes. We These systems are based on published fragment-based drug designs (FBDD) for four protein targets: PWWP1, HSP90, MCL-1, and Cyclophilin D. The protonation states of all ligands were kept the same as the input files in the GitHub repository (https: