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...

Descripción completa

Detalles Bibliográficos
Autores principales: Trepalin, Sergey, Gurke, Sasha, Akhukov, Mikhail, Knizhnik, Andrey, Potapkin, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
Materias:
Chemistry
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

Internet

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

Ejemplares similares