The octet rule in chemical space: generating virtual molecules
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 chem...
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| Veröffentlicht in: | Molecular diversity 2017-11, Vol.21 (4), p.769-778 |
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| container_title | Molecular diversity |
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| creator | Israels, Rafel Maaß, Astrid Hamaekers, Jan |
| description | 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. |
| doi_str_mv | 10.1007/s11030-017-9775-2 |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 1381-1991 |
| ispartof | Molecular diversity, 2017-11, Vol.21 (4), p.769-778 |
| issn | 1381-1991 1573-501X |
| language | eng |
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| source | MEDLINE; SpringerLink Journals - AutoHoldings |
| subjects | Biochemistry Biomedical and Life Sciences Boron Chemistry Drug Discovery - methods Life Sciences Molecular structure Organic Chemistry Original Article Pharmacy Polymer Sciences Quantum Theory User-Computer Interface |
| title | The octet rule in chemical space: generating virtual molecules |
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