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
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 |
