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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification

Fig. 5

Visualising the contributions to the classification of a reaction to being catalysed by an isomerase (phosphoglycerate mutase, EC 5.4.2) using a web interface. Fragments that are not present in a participating molecule yet still contribute heavily towards the predicted class are displayed with their respective contribution. In addition, for entries in the binary input vector that represent multiple fragments, all the associated structures are represented

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Journal of Cheminformatics

ISSN: 1758-2946

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