“…Among others, methanol 14 was not included into the core training set because of its very large amplitude internal motion and a capped phenylalanine 42 was not included because the global minimum hydrate structure presumably does not involve water as a hydrogen bond donor, although a higher-energy conformer does. Several ketones (cycloheptanone, cyclohexanone, 4,4-dimethylcyclohexanone, (À)-fenchone, 2-fluoroacetophenone, pinacolone, 3,3,5,5-tetramethylcyclohexanone) 43,44 were not included to keep the balance between represented functional groups. The growing set of non-selected submissions is still made available, with the goal of a comprehensive curated database on OH stretching wavenumbers of hydrate complexes in mind.…”