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Graphical representation of the two octa-acid hosts, OAH (without methyl groups) and OAMe (with methyl groups), along with the guest molecules G1–G6 and Gu2, which are used in this study. The OAH–Gu2 complex is not part of the SAMPL5 data set but is only used as a reference to establish an approximate level for the absolute binding free energies
