ErtlfunctionalgroupsFinder: Automated rule-based functional group detection with the Chemistry Development Kit (CDK)

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Abstract

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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Fritsch, S., Neumann, S., Schaub, J., Steinbeck, C., & Zielesny, A. (2019). ErtlfunctionalgroupsFinder: Automated rule-based functional group detection with the Chemistry Development Kit (CDK). Journal of Cheminformatics, 11(1). https://doi.org/10.1186/s13321-019-0361-8

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