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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Detalles Bibliográficos
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

Internet

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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