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Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
Two new features are added to existing algorithms for kekulization of chemical structures, i.e., handling of triple and cumulene bonds in cycles and use of random atom sorting to remove unmatched atoms. Handling of triple and cumulene bonds enables kekulization of graphynes and graphdiynes. Random s...
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| Publicado no: | Data Brief |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6258249/ https://ncbi.nlm.nih.gov/pubmed/30510977 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2018.10.128 |
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