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University of Groningen

Correction to "Benchmark of Generic Shapes for Macrocycles"

Reyes Romero, Atilio; Ruiz-Moreno, Angel Jonathan; Groves, Matthew R;

Velasco-Velázquez, Marco; Dömling, Alexander

Published in:

Journal of chemical information and modeling DOI:

10.1021/acs.jcim.1c00522

IMPORTANT NOTE: You are advised to consult the publisher's version (publisher's PDF) if you wish to cite from it. Please check the document version below.

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Publication date: 2021

Link to publication in University of Groningen/UMCG research database

Citation for published version (APA):

Reyes Romero, A., Ruiz-Moreno, A. J., Groves, M. R., Velasco-Velázquez, M., & Dömling, A. (2021). Correction to "Benchmark of Generic Shapes for Macrocycles". Journal of chemical information and modeling. https://doi.org/10.1021/acs.jcim.1c00522

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Correction to

“Benchmark of Generic Shapes for Macrocycles”

Atilio Reyes Romero, Angel Jonathan Ruiz-Moreno, Matthew R. Groves, Marco Velasco-Velázquez,

and Alexander Dömling

*

J. Chem. Inf. Model. 2020, 60, 12, 6298−6313. DOI: 10.1021/acs.jcim.0c01038

Cite This:https://doi.org/10.1021/acs.jcim.1c00522 Read Online

ACCESS

Metrics & More Article Recommendations

*

sı Supporting Information

In the initial submission, thefiles “ConforTime.zip” and “Data sets.zip” and the script “timer.sh” to calculate the time computation for Moloc have not been uploaded. We have now provided them as supplementaryfiles.

■

ASSOCIATED CONTENT

*

sı Supporting Information

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jcim.1c00522.

Sampling time (ZIP)

Full datasets of results from Moloc, experimental-torsion DG with additional “basic knowledge” alone and in combination with Merck molecular force field/UFF, Conformator, and CCDC software (ZIP)

Script“timer.sh” to calculate the time computation for Moloc (ZIP)

Erratum

pubs.acs.org/jcim

© XXXX American Chemical Society

A

https://doi.org/10.1021/acs.jcim.1c00522 J. Chem. Inf. Model. XXXX, XXX, XXX−XXX

This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License, which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.

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