Pre-prepared host and guest structure files (as MOL2, PDB, and SDF) and SMILES strings were provided to participants. Where applicable, host and/or guest structures were provided with reasonable protonation states. However, we advised participants to exercise caution in the choice of protonation state, particularly for CB8-G5, TEMOA-G2, and TEEOTA-G2. All files described above, data, and instructions are available on the SAMPL8 GitHub repository ().