Cargando…
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...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2018
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6258249/ https://www.ncbi.nlm.nih.gov/pubmed/30510977 http://dx.doi.org/10.1016/j.dib.2018.10.128 |