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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doaj-7ec870188d5045f99957bb4f49bbb5c72020-11-25T01:50:01ZengElsevierData in Brief2352-34092018-12-012111661177Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogsSergey Trepalin0Sasha Gurke1Mikhail Akhukov2Andrey Knizhnik3Boris Potapkin4Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Moscow Region 142432, Russia; Corresponding author.Elsevier Inc., 230 Park Ave., 8th Floor, New York, NY 10169, USAKintech Lab, 12 3rd Khoroshevskaya Str., Moscow 123298, RussiaKintech Lab, 12 3rd Khoroshevskaya Str., Moscow 123298, RussiaKintech Lab, 12 3rd Khoroshevskaya Str., Moscow 123298, RussiaTwo 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 107 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.http://www.sciencedirect.com/science/article/pii/S2352340918313453 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Sergey Trepalin Sasha Gurke Mikhail Akhukov Andrey Knizhnik Boris Potapkin |
spellingShingle |
Sergey Trepalin Sasha Gurke Mikhail Akhukov Andrey Knizhnik Boris Potapkin Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs Data in Brief |
author_facet |
Sergey Trepalin Sasha Gurke Mikhail Akhukov Andrey Knizhnik Boris Potapkin |
author_sort |
Sergey Trepalin |
title |
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_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_sort |
data on generation of kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs |
publisher |
Elsevier |
series |
Data in Brief |
issn |
2352-3409 |
publishDate |
2018-12-01 |
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 107 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. |
url |
http://www.sciencedirect.com/science/article/pii/S2352340918313453 |
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