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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Fig. 8

Scaffold network and tree depicted with the Scaffold Generator GraphStream visualisation. The scaffold network (a) and scaffold tree (b) of diazepam (PubChem CID 3016) (1), bromazepam (PubChem CID 2441) (2), and zolazepam (PubChem CID 35775) (3) are displayed side-by-side for direct comparison (original scaffolds marked in blue). All three compounds are diazepinenones, a class of anxiolytics. The scaffold tree correctly identifies the diazepinenone ring as root scaffold of all three structures. But the scaffold network additionally reveals that diazepam (1) shares two-ring parent scaffolds with both the other structures, respectively. It also shows that the benzene ring is shared by all three compounds as well

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