HIGHLIGHTS
SUMMARY
For several decades, cheminformatics has largely focused on organic chemistry, since Lewis structures mostly convey a simple bonding scheme that applies well to this domain of chemistry. Instead of assigning individual oxidation states to the atoms and bond orders to the bonds in a MNO moiety, only the sum n of the electrons in the metal d orbitals and the nitrosyl π* orbitals is indicated as {M(NO)x}n. With simple localized bonding, for example, dihydrogen is described as ({(0,1,H),(0,2,H)},{(2,{{1,2}})}), with the two zeros indicating that . . .
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