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The octet rule in chemical space: Generating virtual molecules

: Israels, Rafel; Maaß, Astrid; Hamaekers, Jan


Molecular Diversity 21 (2017), No.4, pp.769-778
ISSN: 1381-1991
ISSN: 1573-501X
Journal Article
Fraunhofer SCAI ()

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chemical space. One first unexpected finding is the high prevalence of dipolar structures among generated molecules.