ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds. The aver...

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Autores principales: Fritsch, Sebastian, Neumann, Stefan, Schaub, Jonas, Steinbeck, Christoph, Zielesny, Achim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6549326/
https://www.ncbi.nlm.nih.gov/pubmed/31165338
http://dx.doi.org/10.1186/s13321-019-0361-8
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author Fritsch, Sebastian
Neumann, Stefan
Schaub, Jonas
Steinbeck, Christoph
Zielesny, Achim
author_facet Fritsch, Sebastian
Neumann, Stefan
Schaub, Jonas
Steinbeck, Christoph
Zielesny, Achim
author_sort Fritsch, Sebastian
collection PubMed
description The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds. The average performance of less than a millisecond for a single-molecule FG extraction allows for fast processing of even large compound databases.
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spelling pubmed-65493262019-06-07 ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK) Fritsch, Sebastian Neumann, Stefan Schaub, Jonas Steinbeck, Christoph Zielesny, Achim J Cheminform Software The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds. The average performance of less than a millisecond for a single-molecule FG extraction allows for fast processing of even large compound databases. Springer International Publishing 2019-06-04 /pmc/articles/PMC6549326/ /pubmed/31165338 http://dx.doi.org/10.1186/s13321-019-0361-8 Text en © The Author(s) 2019 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Software
Fritsch, Sebastian
Neumann, Stefan
Schaub, Jonas
Steinbeck, Christoph
Zielesny, Achim
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title_full ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title_fullStr ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title_full_unstemmed ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title_short ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
title_sort ertlfunctionalgroupsfinder: automated rule-based functional group detection with the chemistry development kit (cdk)
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6549326/
https://www.ncbi.nlm.nih.gov/pubmed/31165338
http://dx.doi.org/10.1186/s13321-019-0361-8
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