Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs

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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Main Authors: Sergey Trepalin, Sasha Gurke, Mikhail Akhukov, Andrey Knizhnik, Boris Potapkin
Format: Article
Language:English
Published: Elsevier 2018-12-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340918313453
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spelling 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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