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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Automated simultaneous assignment of bond orders and formal charges

Fig. 2

Histograms of algorithm execution time for the three optimisation algorithms and two data sets. For all plots, the horizontal axis shows the execution time of the algorithm in seconds and the vertical axis shows the base-ten logarithm of the count for each bin. Fifty bins of even width were used. Mean (\(\mu\)) and median (\(\eta\)) values for the distributions in blue are provided. a, b Show the time distributions for the MMFF94 and KEGG databases when optimised with the Local Optimisation algorithm. In both cases, a single outlier with an execution time in excess of 200 s is excluded from the plots. c, d Show the time distributions for the MMFF94 and KEGG databases when optimised with the A* algorithm. The orange bins indicate molecules that failed to complete optimisation due to a 1024 MB memory limit imposed on the A* search queue. e, f Show the time distributions for the MMFF94 and KEGG databases when optimised with the FPT algorithm

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