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Table 3 Number of chemical structures generated by OMG and MOLGEN using as input only the elemental compositions of metabolites containing C, O, H, N, P and S 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)
Glycine HMDB00123 C2H5NO2 N_3 84 0.118 1.405 97 0.452 4.660
   N_5 162 0.120 0.741    
Acetyl-HMDB00532 C4H7NO3 18,469 0.282 0.015 26,530 126.117 4.754
Phenylalanine HMDB00159 C9H11NO2 277,810,163 2227.796 0.008 * More than 277,810,163 * not available * not available
Glutamic acid HMDB00148 C5H9NO4 440,821 2.945 0.007 685,392 12,348.456 18.017
Phosphoenolpyruvic acid HMDB00263 C3H5O6P P_3 51,323 0.562 0.011 83,977 761.378 9.067
   P_5 129,421 1.398 0.011    
Creatinine HMDB00562 C4H7N3O 93,323 0.933 0.010 303,601 3,921.157 12.915
Guanidinoacetic acid HMDB00128 C3H7N3O2 45,626 0.585 0.013 124,808 1,962.532 15.724
Cytosine HMDB00630 C4H5N3O 108,769 1.149 0.011 491,299 3,952.098 8.044
Uric acid HMDB00289 C5H4N4O3 464,899,034 3488.097 0.008 * More than 464,899,034 * not available * not available
Histamine HMDB00870 C5H9N3 46,125 0.631 0.014 134,278 3,566.544 26.561
D-Cysteine HMDB03417 C3H7NO2S 3,838 0.156 0.041 15,978 131.004 8.199
p-Cresol sulfate HMDB11635 C7H8O4S S_6 5078.132 0.009 * More than 82,000,000 * not available * not available
   592,625,133      
  1. * Results were not generated due to excessive computational time needed to generate all the candidate structures. We expect OMG to generate more molecules than MOLGEN, due to the larger amount of atom types produced by OMG.