Home ExcelAutomat 1.4: generation of supporting information
Article
Licensed
Unlicensed Requires Authentication

ExcelAutomat 1.4: generation of supporting information

  • Jalal Z. A. Laloo , Nandini Savoo , Lydia Rhyman and Ponnadurai Ramasami EMAIL logo
Published/Copyright: April 4, 2022
Pure and Applied Chemistry
From the journal Pure and Applied Chemistry Volume 94 Issue 7

Abstract

Quantum chemical computations generate output files with data. The processing of these data generates results which are presented in a target document, such as a manuscript or supporting information (SI). Several tools and techniques can be employed to facilitate the transfer of data which, otherwise, can be time-consuming with a large number of files. However, depending on the user’s technical knowledge or expertise with the software, additional time has to be invested to set up the software or use the tools. In addition, to the best of the authors’ knowledge, the tools currently available do not provide an option to transfer the data from the output files directly to the target document without the use of custom scripts. The ExcelAutomat tool (Laloo et al., J. Comput. Aided Mol. Des. 2017, 31, 667 and Laloo et al., J. Comp. Chem. 2019, 40, 3) is spreadsheet-based and was developed in-house to facilitate the steps involved in the processing of computational files. The tool was adapted to facilitate the generation of SI in an update of ExcelAutomat 1.4. A graphical user interface was designed where the options for the generation of SI can be defined. ExcelAutomat 1.4 is compatible with Microsoft Excel and the open-source LibreOffice Calc. The extensible tool supports various software packages and parameters by interfacing with the cclib library and through built-in codes. The tool provides a method to transfer data from output files directly to a Microsoft Word or LibreOffice Writer document and can reduce the number of steps, tools or technical knowledge needed to generate SI, especially for users who are familiar with Microsoft Excel or LibreOffice Calc.

Keywords: Automation; chemistry and its applications; computational chemistry; spreadsheet; supporting information; VBA; VCCA-2021

Article note:

A collection of invited papers based on presentations at the Virtual Conference on Chemistry and its Applications (VCCA-2021) held on-line, 9–13 August 2021.

Corresponding author: Ponnadurai Ramasami, Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius; and Centre for Natural Product Research, Department of Chemical Sciences, University of Johannesburg, Doornfontein Campus, Johannesburg 2028, South Africa, e-mail:

Funding source: University of Mauritius

Acknowledgements

The authors acknowledge facilities from the University of Mauritius. NS acknowledges the Higher Education Commission of Mauritius.

  1. Research funding: This work was supported by funding from the University of Mauritius (RA016).

References

[1] W. P. Oziminski. Tetrahedron 69, 3197 (2013), https://doi.org/10.1016/j.tet.2013.02.057.Search in Google Scholar

[2] T. A. Hamlin, B. van Beek, L. P. Wolters, F. M. Bickelhaupt. Chem. Eur. J. 24, 5927 (2018), https://doi.org/10.1002/chem.201706075.Search in Google Scholar PubMed PubMed Central

[3] T. A. Hamlin, M. Swart, F. M. Bickelhaupt. ChemPhysChem 19, 1315 (2018), https://doi.org/10.1002/cphc.201701363.Search in Google Scholar PubMed PubMed Central

[4] S. C. Williams. J. Agric. Food Inf. 17, 11 (2016).10.1080/10496505.2015.1120213Search in Google Scholar

[5] Microsoft Word. Available at https://www.microsoft.com/en/microsoft-365/word.Search in Google Scholar

[6] LibreOffice Writer. Available at https://www.libreoffice.org/discover/writer.Search in Google Scholar

[7] R. Dennington, T. A. Keith, J. M. Millam. GaussView, Version 6, Semichem Inc., Shawnee Mission, KS (2016).Search in Google Scholar

[8] G. A. Zhurko, D. A. Zhurko. ChemCraft, Version 1.7 (2013). Available from: http://www.chemcraftprog.com.Search in Google Scholar

[9] M. D. Hanwell, D. E. Curtis, D. C. Lonie, T. Vandermeersch, E. Zurek, G. R. Hutchison. J. Cheminf. 4, 17 (2012), https://doi.org/10.1186/1758-2946-4-17.Search in Google Scholar PubMed PubMed Central

[10] G. Schaftenaar, J. H. Noordik. J. Comput. Aided Mol. Des. 14, 123 (2000), https://doi.org/10.1023/a:1008193805436.10.1023/A:1008193805436Search in Google Scholar

[11] G. Schaftenaar, E. Vlieg, G. Vriend. J. Comput. Aided Mol. Des. 31, 789 (2017), https://doi.org/10.1007/s10822-017-0042-5.Search in Google Scholar PubMed PubMed Central

[12] R. Taylor, C. F. Macrae. Acta Crystallogr. B 57, 815 (2001), https://doi.org/10.1107/s010876810101360x.Search in Google Scholar PubMed

[13] I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson, R. Taylor. Acta Crystallogr. B 58, 389 (2002), https://doi.org/10.1107/s0108768102003324.Search in Google Scholar PubMed

[14] C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler, J. van de Streek. J. Appl. Crystallogr. 39, 453 (2006), https://doi.org/10.1107/s002188980600731x.Search in Google Scholar

[15] C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek, P. A. Wood. J. Appl. Crystallogr. 41, 466 (2008), https://doi.org/10.1107/s0021889807067908.Search in Google Scholar

[16] C. Y. Legault. CYLview, Version 1.0b, Université de Sherbrooke (2009). Available at http://www.cylview.org.Search in Google Scholar

[17] Chemissian. Available at http://www.chemissian.com/.Search in Google Scholar

[18] M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J. M. Poblet, C. Bo. J. Chem. Inf. Model. 55, 95 (2015), doi:https://doi.org/10.1021/ci500593j.Search in Google Scholar PubMed

[19] J. Rodríguez-Guerra Pedregal, P. Gómez-Orellana, J.-D. Maréchal. J. Chem. Inf. Model. 58, 561 (2018), doi:https://doi.org/10.1021/acs.jcim.7b00714.Search in Google Scholar PubMed

[20] N. M. O’Boyle, A. L. Tenderholt, K. M. Langner. J. Comput. Chem. 29, 839 (2008), doi:https://doi.org/10.1002/jcc.20823.Search in Google Scholar PubMed

[21] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, D. J. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. MontgomeryJr., E. Peralta, F. Ogliaro, M. Bearpark, J. Heyd, E. Brothers, N. Kudin, N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, C. Burant, S. Iyengar, J. Tomasi, M. Cossi, N. Rega, M. Millam, M. Klene, E. Knox, B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, E. Stratmann, O. Yazyev, J. Austin, R. Cammi, C. Pomelli, W. Ochterski, L. Martin, K. Morokuma, G. Zakrzewski, A. Voth, P. Salvador, J. Dannenberg, S. Dapprich, D. Daniels, O. Farkas, B. Foresman, V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT (2009).Search in Google Scholar

[22] F. Neese. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73 (2012), https://doi.org/10.1002/wcms.81.Search in Google Scholar

[23] J. Z. A. Laloo, N. Laloo, L. Rhyman, P. Ramasami. J. Comput. Aided Mol. Des. 31, 667 (2017), https://doi.org/10.1007/s10822-017-0031-8.Search in Google Scholar PubMed

[24] J. Z. A. Laloo, N. Savoo, N. Laloo, L. Rhyman, P. Ramasami. J. Comput. Chem. 40, 619 (2019), doi:https://doi.org/10.1002/jcc.25546.Search in Google Scholar PubMed

[25] J. Z. A. Laloo, N. Savoo, N. Laloo, L. Rhyman, P. Ramasami. In 6th Annual International Conference on Chemistry, Chemical Engineering and Chemical Process (CCECP 2018) Proceedings, pp. 72–76, Global Science & Technology Forum (GSTF), Singapore (2018).Search in Google Scholar

[26] M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. MontgomeryJr. J. Comput. Chem. 14, 1347 (1993), doi:https://doi.org/10.1002/jcc.540141112.Search in Google Scholar

[27] M. S. Gordon, M. W. Schmidt. In Theory and Applications of Computational Chemistry, C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria (Eds.), 1167, Elsevier, Amsterdam (2005).10.1016/B978-044451719-7/50084-6Search in Google Scholar

[28] GAMESS. Available at http://www.msg.ameslab.gov/gamess/index.html.Search in Google Scholar

[29] Microsoft Excel. Available at https://www.microsoft.com/en/microsoft-365/excel.Search in Google Scholar

[30] ExcelPython. Available at http://ericremoreynolds.github.io/excelpython/.Search in Google Scholar

[31] LibreOffice Calc. Available at https://www.libreoffice.org/discover/calc.Search in Google Scholar

[32] Windows 7. Available at https://www.microsoft.com/en-us/windows.Search in Google Scholar

[33] D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, L. R. Domingo Theor. Chem. Acc. 139, 124 (2020), doi:https://doi.org/10.1007/s00214-020-02637-5.Search in Google Scholar
Published Online: 2022-04-04
Published in Print: 2022-07-26

© 2022 IUPAC & De Gruyter. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. For more information, please visit: http://creativecommons.org/licenses/by-nc-nd/4.0/

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. The virtual conference on chemistry and its applications, VCCA-2021, 9–13 August 2021
  5. Conference papers
  6. Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin
  7. Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)
  8. Supporting the fight against the proliferation of chemical weapons through cheminformatics
  9. Disinfecting activity of some diphenyltin(IV) benzoate derivative compounds
  10. HCV genotype-specific drug discovery through structure-based virtual screening
  11. ExcelAutomat 1.4: generation of supporting information
  12. Use of Circular Dichroism in the characterization of the fusion protein SARS-CoV-2 S protein (RBD)-hFc
  13. Experimental determination of activation rate constant and equilibrium constant for bromo substituted succinimide initiators for an atom transfer radical polymerization process
  14. Degradation of o-, m-, p-cresol isomers using ozone in the presence of V2O5-supported Mn, Fe, and Ni catalysts
  15. The beginnings of chemistry: from ancient times until 1661
  16. Chemical substitution in processes for inherently safer design: pros and cons
  17. Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode
https://doi.org/10.1515/pac-2022-0102
Keywords for this article
Automation; chemistry and its applications; computational chemistry; spreadsheet; supporting information; VBA; VCCA-2021

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. The virtual conference on chemistry and its applications, VCCA-2021, 9–13 August 2021
  5. Conference papers
  6. Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin
  7. Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)
  8. Supporting the fight against the proliferation of chemical weapons through cheminformatics
  9. Disinfecting activity of some diphenyltin(IV) benzoate derivative compounds
  10. HCV genotype-specific drug discovery through structure-based virtual screening
  11. ExcelAutomat 1.4: generation of supporting information
  12. Use of Circular Dichroism in the characterization of the fusion protein SARS-CoV-2 S protein (RBD)-hFc
  13. Experimental determination of activation rate constant and equilibrium constant for bromo substituted succinimide initiators for an atom transfer radical polymerization process
  14. Degradation of o-, m-, p-cresol isomers using ozone in the presence of V2O5-supported Mn, Fe, and Ni catalysts
  15. The beginnings of chemistry: from ancient times until 1661
  16. Chemical substitution in processes for inherently safer design: pros and cons
  17. Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2025 De Gruyter Brill
Downloaded on 24.9.2025 from https://www.degruyterbrill.com/document/doi/10.1515/pac-2022-0102/html?lang=en
Scroll to top button