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.
Highlights
Functional groups are an important concept of organic chemistry
The functional groups (FG) concept may be successfully exploited across a wide range of molecular research, e.g. to construct quantitative structure–activity relationships (QSAR) in order to support drug discovery
The Ertl algorithm for automated FG detection and extraction is implemented on the basis of the Chemistry Development Kit (CDK) [3,4,5,6] with a new Java class ErtlFunctionalGroupsFinder to extend its open applicability for molecular research
Summary
Functional groups (abbreviated FG) are an important concept of organic chemistry. They allow for a systematic and (in many cases) adequate molecular categorization according to a molecule’s reactivity and its chemical properties. The Ertl algorithm for automated FG detection and extraction is implemented on the basis of the Chemistry Development Kit (CDK) [3,4,5,6] with a new Java class ErtlFunctionalGroupsFinder to extend its open applicability for molecular research.
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