Title |
The octet rule in chemical space: generating virtual molecules
|
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Published in |
Molecular Diversity, August 2017
|
DOI | 10.1007/s11030-017-9775-2 |
Pubmed ID | |
Authors |
Rafel Israels, Astrid Maaß, Jan Hamaekers |
Abstract |
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. |
X Demographics
Geographical breakdown
Country | Count | As % |
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Australia | 1 | 20% |
United States | 1 | 20% |
Unknown | 3 | 60% |
Demographic breakdown
Type | Count | As % |
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Scientists | 3 | 60% |
Members of the public | 2 | 40% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 19 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 5 | 26% |
Student > Ph. D. Student | 5 | 26% |
Professor > Associate Professor | 2 | 11% |
Student > Master | 2 | 11% |
Student > Bachelor | 1 | 5% |
Other | 1 | 5% |
Unknown | 3 | 16% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 7 | 37% |
Physics and Astronomy | 3 | 16% |
Mathematics | 2 | 11% |
Engineering | 2 | 11% |
Biochemistry, Genetics and Molecular Biology | 1 | 5% |
Other | 0 | 0% |
Unknown | 4 | 21% |