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. 2012 Sep 17;4:21. doi: 10.1186/1758-2946-4-21

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)
Inline graphic
 Pyruvic acid HMDB00243 C3H4O3
 152
 0.129
 0.849
 152
 0.509
 3.349
Inline graphic
 Malic acid HMDB00156 C4H6O5
 8,070
 0.222
 0.028
 8,070
 27.074
 3.355
Inline graphic
 D-Xylose HMDB00098 C5H10O5
 18,092
 0.332
 0.018
 18,092
 125.783
 6.952
Inline graphic
 D-Fructose HMDB00660 C6H12O6
 267,258
 2.381
 0.009
 267,258
 5,035.371
 18.841
Inline graphic
 Sedoheptulose HMDB03219 C7H14O7
 4,106,823
 38.945
 0.009
 4,106,823
 186,248.085
 45.351
Inline graphic
 Pectin HMDB03402 C6H10O7
 3,183,337
 26.512
 0.008
 3,183,337
 46,320.522
 14.551
Inline graphic
 Galactonic acid HMDB00565 C6H12O7
 767,569
 6.957
 0.009
 767,569
 22,475.987
 29.282
Inline graphic
 Galactaric acid HMDB00639 C6H10O8
 8,568,129
 78.354
 0.009
 8,568,129
 186,730.365
 21.794
Inline graphic
 Cholic acid HMDB00619 C24H40O5
 * More than 2,147,483,646
 * not available
 * not available
 * More than 2,147,483,646
 * not available
 * not available
graphic file with name 1758-2946-4-21-i19.gif Phenyllactic acid HMDB00779 C9H10O3 48,496,265 404.052 0.008 ** More than 48,496,265 ** not available ** not available

*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.

**Results were not generated due to excessive computational time needed to generate all the candidate structures.