期刊
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
卷 41, 期 4, 页码 889-893出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci000135o
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- NIGMS NIH HHS [GM 37963] Funding Source: Medline
The existing formalism to calculate the degree of unsaturation from the molecular formula of organic molecules cannot be applied to charged and/or disconnected species. Moreover, the calculated value depends on the assumed formal valence of each of the elements. In this work, we introduce a new formalism that eliminates these problems. The suggested property, degree of unsaturation, can be calculated from the molecular formula as well as from any structural representation of a molecule corresponding to that molecular formula.
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