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Fig. 5 | Algorithms for Molecular Biology

Fig. 5

From: Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

Fig. 5

Example molecules. Molecules with closest (top) and furthest (bottom) average distance between ATB and \(\epsilon\)-MCKF determined charges in the leave-one-out evaluation. Atoms (nodes) are color-coded by their chemical element (red for oxygen, blue for nitrogen, black for carbon, yellow for sulfur and grey for hydrogen). Atoms are overlaid with the histograms of the leave-one-out charges of their respective 3-neighbourhoods. The original ATB charge and the computed charges are shown by blue and red vertical lines in the histograms

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