MESSI: A New Method for Stereochemical Assignment of Flexible and Polyhydroxylated Molecules
The use of NMR methods based on quantum mechanics to complement and guide the assignment of connectivity and stereochemistry of natural and artificial products has grown significantly. One of the unresolved challenges relates to the incorrect calculation of the conformational map of flexible molecules containing functional groups capable of generating a complex network of intramolecular hydrogen bond (IHB) interactions.