Table 4 Number of chemical structures generated by OMG and MOLGEN using as input an elemental composition and one or more prescribed and non-overlapping fragments
Structure | Name HMDB ID elemental composition | Prescribed substructure(s) | MOLGEN | OMG | ||||
|---|---|---|---|---|---|---|---|---|
# Candidate structures | Time (s) | Time per molecule (ms) | # Candidate structures | Time (s) | Time per molecule (ms) | |||
| Glycine |
| 6 | 0.167 | 27.833 | 6 | 0.539 | 89.833 |
HMDB00123 | ||||||||
C2H5NO2 | ||||||||
| D-Cysteine |
| 100 | 0.193 | 1.930 | 210 | 3.177 | 15.129 |
HMDB03417 | ||||||||
C3H7NO2S | ||||||||
| Phenylalanine |
| 76,247 | 52.774 | 0.692 | 107,155 | 19386.019 | 180.916 |
| Â | HMDB00159 | Â | Â | Â | Â | Â | Â | Â |
| Â | C9H11NO2 | Â | Â | Â | Â | Â | Â | Â |
| Â | Â |
| * not possible | * not possible | * not possible | 595 | 271.809 | 456.822 |
| Â | Â |
| * not possible | * not possible | * not possible | 289 | 172.655 | 597.422 |
| Â | Â |
| * not possible | * not possible | * not possible | 26 | 25.147 | 967.192 |
| Cholic acid |
| ** not possible | ** not possible | * not possible | 334 | 120.519 | 360.835 |
| Â | HMDB00619 | Â | Â | Â | Â | Â | Â | Â |
| Â | C24H40O5 | Â | Â | Â | Â | Â | Â | Â |
| Â | Â |
| * not possible | * not possible | * not possible | 2,505 | 119.418 | 47.672 |
| Malic acid |
| 1,436 | 0.229 | 0.159 | 1,436 | 4.688 | 3.265 |
| Â | HMDB00156 | Â | Â | Â | Â | Â | Â | Â |
| Â | C4H6O5 | Â | Â | Â | Â | Â | Â | Â |
| Uric acid |
| 150,114 | 962.016 | 6.409 | 6,069,863 | 155828.437 | 25.672 |
| Â | HMDB00289 | Â | Â | Â | Â | Â | Â | Â |
| Â | C5H4N4O3 | Â | Â | Â | Â | Â | Â | Â |
| Phenyllactic acid |
| 21,040 | 15.674 | 0.745 | 26,164 | 163.904 | 6.264 |
| Â | HMDB00779 | Â | Â | Â | Â | Â | Â | Â |
| Â | C9H10O3 | Â | Â | Â | Â | Â | Â | Â |
| Â | Â |
| * not possible | * not possible | * not possible | 525 | 3.973 | 7.568 |
| p-Cresol sulfate |
| S_6 13,177 | 65.667 | 4.983 | 13,177 | 63.047 | 4.785 |
| Â | HMDB11635 | Â | Â | Â | Â | Â | Â | Â |
| Â | C7H8O4S | Â | Â | Â | Â | Â | Â | Â |
| Â |
| S_6 70,330 | 94.898 | 1.349 | 17,232 | 1204.357 | 69.891 | |
