Table 2.
Results on execution time (sec), the number of enumerated structures by BfsBenNaphEnum and MOLGEN, and the number of chemical compounds exist in PubChem database for several instances
| Chemical formula | #atoms | #all compounds in PubChem | #enumerated structures | Computational time (sec) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| n | b | C | N | O | H | BfsBenNaphEnum | MOLGEN | |||
| C 7 O 2 H 8 | 0 | 1 | 1 | 0 | 2 | 8 | 728 | 19 | 0.001 | 0.053 |
| C 8 O 3 H 10 | 0 | 1 | 2 | 0 | 3 | 10 | 1602 | 307 | 0.002 | 0.124 |
| C 9 O 4 H 10 | 0 | 1 | 3 | 0 | 4 | 10 | 1469 | 6406 | 0.010 | 1.699 |
| C 10 N 2 O 4 H 10 | 0 | 1 | 4 | 2 | 4 | 10 | 1592 | 8,333,991 | 12.260 | 957.53 |
| 1 | 0 | 0 | 2 | 4 | 10 | 7980 | 0.031 | 69.51 | ||
| C 11 N 2 H 10 | 0 | 1 | 5 | 2 | 0 | 10 | 790 | 9012 | 0.021 | 630.44 |
| 1 | 0 | 1 | 2 | 0 | 10 | 56 | 0.005 | 24.061 | ||
| C 12 N 1 O 1 H 11 | 0 | 1 | 6 | 1 | 1 | 11 | 1582 | 80,883 | 0.155 | 2,611.57 |
| 0 | 2 | 0 | 1 | 1 | 11 | 33 | 0.001 | 98.99 | ||
| 1 | 0 | 2 | 1 | 1 | 11 | 888 | 0.009 | 560.98 | ||
| C 13 O 2 H 12 | 0 | 1 | 7 | 0 | 2 | 12 | 1239 | 162,122 | 0.289 | 6,497.55 |
| 0 | 2 | 1 | 0 | 2 | 12 | 190 | 0.002 | 2,069.3 | ||
| 1 | 0 | 3 | 0 | 2 | 12 | 2458 | 0.013 | 1,731.92 | ||
| C 14 O 4 H 12 | 0 | 1 | 8 | 0 | 4 | 12 | 1 397 | 19,514,480 | 35.655 | 197,264.54 |
| 0 | 2 | 2 | 0 | 4 | 12 | 15,581 | 0.021 | 107,509.42 | ||
| 1 | 0 | 4 | 0 | 4 | 12 | 337,178 | 1.061 | 97,326.71 | ||