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Figure 2 | Journal of Cheminformatics

Figure 2

From: Applications of the InChI in cheminformatics with the CDK and Bioclipse

Figure 2

Part of the Bioclipse workbench showing the Decision Support feature. It shows three exact matches enabled (right canvas) and the chemical structure of the withdrawn drug danthron. We see that the data sets for CPDB [19] and Ames Mutagenicity [20] both gives an exact match, and that this compound has previously been shown to be positive (mutagen) in an Ames Mutagenicity test as well as positive for an in vivo carcinogenicity test included in the Carcinogenicity Potency Database.

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