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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Improved understanding of aqueous solubility modeling through topological data analysis

Fig. 3

A visualisation of the superlevel set filtration of a molecular graph, for the molecule dibromomethane. The 3D model of the molecule b can be viewed as a metric graph (c). We first consider one of the hydrogen atoms as the base point (d), and get a corresponding persistence diagram (e). If, instead, we choose the carbon atom as the base point (f), we associate a different persistence diagram (g) to the graph. Note that in this second diagram the points have multiplicity 2

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