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Fig. 16 | Journal of Cheminformatics

Fig. 16

From: Development of an open-source software for isomer enumeration

Fig. 16

Comparison of the performance of the enumerators. The graph compares the performance of enu (dots) to the programs surge (pluses) and MAYGEN (tri-downs) in the context of molecular formulas with 8–10 carbon atoms, 0–1 nitrogen atoms, 0–2 oxygen atoms, and 16–21 hydrogen atoms, and with the number of unsaturations set to either zero or one. The molecular formulas are sorted by the number of detected isomers. The graph shows the number of constitutional alkane isomers depending on the number of carbon atoms (yellow), the wall-clock time to count these isomers (pink), and the wall-clock time spent per isomer for the counting (purple). The left vertical axis shows the number of isomers and the right vertical axis shows the elapsed wall-clock time. All calculations were performed on AMD EPYC 7763 CPUs of the ETH Zürich Euler cluster [40] and averaged over five runs. Note that values with \(t<0.01\) s are not displayed. The numerical values are provided in Table 3

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