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Fig. 6 | Algorithms for Molecular Biology

Fig. 6

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

Fig. 6

Large example molecule. Comparison of \(\epsilon\)-MCKP to expert assignments using Paclitaxel with 113 atoms. Atoms are marked according to the distance (in elementary charge units) of the mean of five expert-chosen partial charges to the partial charges computed by \(\epsilon\)-MCKP. Note that aliphatic hydrogens are not shown and their charge distances have been added to their respective neighbours

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