Correct Bond Order Assignment in a Molecular Framework Using Integer Linear Programming with Application to Molecules Where Only Non-Hydrogen Atom Coordinates Are Available


We describe a method based on linear programming, for deducing the correct bond orders in small molecules, which only needs the sigma bonds connectivity and atom symbols as input. The procedure checks whether the current structure can be written as a valid Lewis structure by assigning double and triple bonds by translating the octet equations into an… (More)
DOI: 10.1021/ci049645z


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