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Fig. 4 | Algorithms for Molecular Biology

Fig. 4

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

Fig. 4

Accuracy evaluation. Results of the leave-one-out experiment with k = 3 showing mean distances in elementary charge units (left) and violin plots of all distances (right) of original charges found in the ATB to charges calculated by different methods: solving \(\epsilon\)-MCKP, and selecting the mean, median, and mode of the possible charge values for each atom. For \(\epsilon\)-MCKP, the maximal allowed difference \(\epsilon\) to the target total molecular charge was set to 0.01. The distances are categorized by chemical element, and given for the total molecular charge as well (Total)

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