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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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
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author Trepalin, Sergey
Gurke, Sasha
Akhukov, Mikhail
Knizhnik, Andrey
Potapkin, Boris
author_facet Trepalin, Sergey
Gurke, Sasha
Akhukov, Mikhail
Knizhnik, Andrey
Potapkin, Boris
author_sort Trepalin, Sergey
collection PubMed
description 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 sorting speeds up the calculation time, i.e., kekulization of large chemical structures containing about 10(7) atoms takes ≤1 min on a typical PC. Source codes (Pascal, GNU GPL license) are included as a compiled application (Windows 64). Calculation times and unmatched atom statistics are provided for graphenes, graphynes, nanotubes, graphyne nanotubes and fullerenes. Benchmark comparisons are made for some data.
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spelling pubmed-62582492018-12-03 Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs Trepalin, Sergey Gurke, Sasha Akhukov, Mikhail Knizhnik, Andrey Potapkin, Boris Data Brief Chemistry 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 sorting speeds up the calculation time, i.e., kekulization of large chemical structures containing about 10(7) atoms takes ≤1 min on a typical PC. Source codes (Pascal, GNU GPL license) are included as a compiled application (Windows 64). Calculation times and unmatched atom statistics are provided for graphenes, graphynes, nanotubes, graphyne nanotubes and fullerenes. Benchmark comparisons are made for some data. Elsevier 2018-11-01 /pmc/articles/PMC6258249/ /pubmed/30510977 http://dx.doi.org/10.1016/j.dib.2018.10.128 Text en © 2018 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Chemistry
Trepalin, Sergey
Gurke, Sasha
Akhukov, Mikhail
Knizhnik, Andrey
Potapkin, Boris
Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title_full Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title_fullStr Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title_full_unstemmed Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title_short Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
title_sort data on generation of kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
topic Chemistry
url 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
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