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Table 2 Number of chemical structures generated by OMG and MOLGEN using as input only the elemental compositions of metabolites containing C,O and H elements

From: OMG: Open Molecule Generator

Structure Name HMDB ID elemental composition MOLGEN OMG
# Candidate structures Time (s) Time per molecule (ms) # Candidate structures Time (s) Time per molecule (ms)
Pyruvic acid HMDB00243 C3H4O3 152 0.129 0.849 152 0.509 3.349
Malic acid HMDB00156 C4H6O5 8,070 0.222 0.028 8,070 27.074 3.355
D-Xylose HMDB00098 C5H10O5 18,092 0.332 0.018 18,092 125.783 6.952
D-Fructose HMDB00660 C6H12O6 267,258 2.381 0.009 267,258 5,035.371 18.841
Sedoheptulose HMDB03219 C7H14O7 4,106,823 38.945 0.009 4,106,823 186,248.085 45.351
Pectin HMDB03402 C6H10O7 3,183,337 26.512 0.008 3,183,337 46,320.522 14.551
Galactonic acid HMDB00565 C6H12O7 767,569 6.957 0.009 767,569 22,475.987 29.282
Galactaric acid HMDB00639 C6H10O8 8,568,129 78.354 0.009 8,568,129 186,730.365 21.794
Cholic acid HMDB00619 C24H40O5 * More than 2,147,483,646 * not available * not available * More than 2,147,483,646 * not available * not available
Phenyllactic acid HMDB00779 C9H10O3 48,496,265 404.052 0.008 ** More than 48,496,265 ** not available ** not available
  1. *Results were not generated due to excessive computational time needed to generate all the candidate structures. However, we expect OMG to generate more molecules than MOLGEN, due to the larger amount of atom types produced by OMG.
  2. **Results were not generated due to excessive computational time needed to generate all the candidate structures.