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Table 3 The number of structures and the run times are listed for MOLGEN 3.5 and MOLGEN 5.0 with a randomly selected 10 molecular formulae

From: MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle

Formula

# Structures

MOLGEN 3.5 runtime (s)

MOLGEN 5.0 runtime (s)

Ratio of runtimes

\(\text {C}_{10}\text {H}_{15}\text {N}\)

2,569,697

9

32

3.556

\(\text {C}_{5}\text {HFIN}_{3}\text {O}\)

2,737,786

7

38

5.429

\(\text {C}_{7}\text {H}_{9}\text {NO}_{2}\)

3,237,132

11

29

2.637

\(\text {C}_{9}\text {H}_{12}\text {O}_{2}\)

3,276,662

11

42

3.819

\(\text {C}_{5}\text {H}_{6}\text {N}_{2}\text {O}_{3}\)

4,513,867

11

40

3.637

\(\text {C}_{9}\text {H}_{7}\text {N}\)

2,521,767

6

42

7

\(\text {C}_{5}\text {H}_{2}\text {BrClN}_{2}\text {O}_{2}\)

5,211,489

9

50

5.556

\(\text {C}_{8}\text {H}_{10}\text {O}_{3}\)

3,869,189

13

44

3.385

\(\text {C}_{7}\text {H}_{10}\text {O}_{4}\)

1,428,242

5

16

3.2

\(\text {C}_{7}\text {H}_{8}\text {O}_{4}\)

2,709,647

9

31

3.445

  1. The benchmark is performed without the aromaticity check