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Fig. 1 | Journal of Cheminformatics

Fig. 1

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

Fig. 1

Influence of the different CDK electron donation types on FG detection (identified FGs are being highlighted by a colored background, the same cycle finder Cycles.all algorithm is used for all electron donation types). Left: The daylight electron donation type assigns a fully aromatic ring structure with corresponding FGs. Right: The electron donation types cdk, cdkAllowingExocyclic and piBonds assign an aromatic benzene ring plus an annulated aliphatic ring with only one resulting larger FG on the right (highlighted in pink) instead of three corresponding FGs (highlighted in red and orange) for the daylight electron donation

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