Software for assigning methyl-methyl through space data, for use with a crystal structure using graph theory.

http://magma.chem.ox.ac.uk/

Automatic assignment of methyl-NMR spectra of supra-molecular machines using graph theory
Pritisanac I, Degiacomi M, Alderson R, Carneiro M, Eiso AB, Siegal G, Baldwin AJ,
J. Am. Chem. Soc. (in press) 2017