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Fig. 15 | Journal of Cheminformatics

Fig. 15

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

Fig. 15

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 the straight-chain alkanes \(\hbox {C}_{n}\hbox {H}_{2n+2}\) from \(\hbox {C}_{1}\hbox {H}_{4}\) to \(\hbox {C}_{25}\hbox {H}_{52}\). The graph shows the number of constitutional alkane isomers as a function of 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 the MAYGEN calculations were stopped after exceeding \(10^4\) s and values with \(t<0.01\) s are not displayed. The numerical values are provided in Table 2

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