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Table 1 Run times of the isomer enumerator for alkane isomers

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

Molecule

\(n_\text {consti}\)

\(n_\text {spatial}\)

\(t_\text {consti}\) [s]

\(t_\text {spatial}\) [s]

   

No output

SMILES

No output

SMILES

\(\hbox {C}_{1}\hbox {H}_{4}\)

1

1

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{2}\hbox {H}_{6}\)

1

1

< 0.01

0.01

< 0.01

0.01

\(\hbox {C}_{3}\hbox {H}_{8}\)

1

1

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{4}\hbox {H}_{10}\)

2

2

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{5}\hbox {H}_{12}\)

3

3

< 0.01

0.01

< 0.01

< 0.01

\(\hbox {C}_{6}\hbox {H}_{14}\)

5

5

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{7}\hbox {H}_{16}\)

9

11

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{8}\hbox {H}_{18}\)

18

24

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{9}\hbox {H}_{20}\)

35

55

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{10}\hbox {H}_{22}\)

75

136

< 0.01

< 0.01

< 0.01

< 0.01

\(\hbox {C}_{11}\hbox {H}_{24}\)

159

345

< 0.01

0.01

< 0.01

0.01

\(\hbox {C}_{12}\hbox {H}_{26}\)

355

900

< 0.01

0.01

0.01

0.02

\(\hbox {C}_{13}\hbox {H}_{28}\)

802

2412

0.02

0.03

0.03

0.05

\(\hbox {C}_{14}\hbox {H}_{30}\)

1858

6563

0.05

0.07

0.08

0.11

\(\hbox {C}_{15}\hbox {H}_{32}\)

4347

18127

0.13

0.18

0.17

0.31

\(\hbox {C}_{16}\hbox {H}_{34}\)

10359

50699

0.31

0.40

0.48

0.70

\(\hbox {C}_{17}\hbox {H}_{36}\)

24894

143255

0.93

1.16

1.35

2.48

\(\hbox {C}_{18}\hbox {H}_{38}\)

60523

408429

2.74

3.17

4.02

9.86

\(\hbox {C}_{19}\hbox {H}_{40}\)

148284

1173770

8.22

9.37

11.70

28.48

\(\hbox {C}_{20}\hbox {H}_{42}\)

366319

3396844

25.55

33.87

35.33

99.87

\(\hbox {C}_{21}\hbox {H}_{v44}\)

910726

9892302

79.41

104.05

107.88

280.27

\(\hbox {C}_{22}\hbox {H}_{46}\)

2278658

28972080

253.57

273.27

334.91

869.78

\(\hbox {C}_{23}\hbox {H}_{48}\)

5731580

85289390

834.42

927.93

1060.18

1338.33

\(\hbox {C}_{24}\hbox {H}_{50}\)

14490245

252260276

2895.93

2997.59

3649.41

4545.92

\(\hbox {C}_{25}\hbox {H}_{52}\)

36797588

749329719

10040.19

10455.26

11309.32

13179.80

  1. The table shows the number \(n_\text {consti}\) of constitutional isomers and the number \(n_\text {spatial}\) of spatial isomers of the straight-chain alkanes from \(\hbox {C}_{1}\hbox {H}_{4}\) to \(\hbox {C}_{24}\hbox {H}_{50}\), as well as the wall-clock time spent on their enumeration. The time \(t_\text {consti}\) is the wall-clock time in seconds needed to enumerate the constitutional isomers, and the time \(t_\text {spatial}\) is the wall-clock time in seconds needed to enumerate the spatial isomers. The elapsed wall-clock time is reported both for the case when no output is generated as well as the case when the SMILES strings of the isomers are reported. All calculations were performed on AMD EPYC 7763 CPUs of the ETH Zürich Euler cluster [40] and averaged over five runs. The results are illustrated graphically in Fig. 14
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Journal of Cheminformatics

ISSN: 1758-2946

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