From: Development of an open-source software for isomer enumeration
Molecule | \(n_\text {consti}\) | \(t_\text {surge}\) [s] | \(t_\text {enu}\) [s] | \(t_\text {MAYGEN}\) [s] | |||
---|---|---|---|---|---|---|---|
No output | SMILES | No output | SMILES | No output | SMILES | ||
\(\hbox {C}_{1}\hbox {H}_{4}\) | 1 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.10 |
\(\hbox {C}_{2}\hbox {H}_{6}\) | 1 | < 0.01 | < 0.01 | < 0.01 | 0.01 | 0.06 | 0.14 |
\(\hbox {C}_{3}\hbox {H}_{8}\) | 1 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.05 | 0.13 |
\(\hbox {C}_{4}\hbox {H}_{10}\) | 2 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.05 | 0.13 |
\(\hbox {C}_{5}\hbox {H}_{12}\) | 3 | < 0.01 | < 0.01 | < 0.01 | 0.01 | 0.06 | 0.16 |
\(\hbox {C}_{6}\hbox {H}_{14}\) | 5 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.07 | 0.17 |
\(\hbox {C}_{7}\hbox {H}_{16}\) | 9 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.09 | 0.20 |
\(\hbox {C}_{8}\hbox {H}_{18}\) | 18 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.14 | 0.29 |
\(\hbox {C}_{9}\hbox {H}_{20}\) | 35 | < 0.01 | < 0.01 | < 0.01 | < 0.01 | 0.27 | 0.52 |
\(\hbox {C}_{10}\hbox {H}_{22}\) | 75 | <0.01 | < 0.01 | < 0.01 | < 0.01 | 0.69 | 0.96 |
\(\hbox {C}_{11}\hbox {H}_{24}\) | 159 | < 0.01 | < 0.01 | < 0.01 | 0.01 | 0.92 | 1.44 |
\(\hbox {C}_{12}\hbox {H}_{26}\) | 355 | < 0.01 | < 0.01 | < 0.01 | 0.01 | 1.56 | 2.64 |
\(\hbox {C}_{13}\hbox {H}_{28}\) | 802 | < 0.01 | < 0.01 | 0.02 | 0.03 | 2.06 | 4.31 |
\(\hbox {C}_{14}\hbox {H}_{30}\) | 1858 | 0.01 | 0.02 | 0.05 | 0.07 | 4.15 | 6.91 |
\(\hbox {C}_{15}\hbox {H}_{32}\) | 4347 | 0.04 | 0.04 | 0.13 | 0.18 | 11.41 | 20.04 |
\(\hbox {C}_{16}\hbox {H}_{34}\) | 10359 | 0.11 | 0.12 | 0.31 | 0.40 | 45.79 | 74.30 |
\(\hbox {C}_{17}\hbox {H}_{36}\) | 24894 | 0.27 | 0.29 | 0.93 | 1.16 | 190.40 | 279.11 |
\(\hbox {C}_{18}\hbox {H}_{38}\) | 60523 | 0.66 | 0.71 | 2.74 | 3.17 | 1247.30 | 1637.19 |
\(\hbox {C}_{19}\hbox {H}_{40}\) | 148284 | 1.85 | 1.98 | 8.22 | 9.37 | 4146.88 | 6124.98 |
\(\hbox {C}_{20}\hbox {H}_{42}\) | 366319 | 5.27 | 5.63 | 25.55 | 33.87 | – | – |
\(\hbox {C}_{21}\hbox {H}_{44}\) | 910726 | 15.45 | 16.39 | 79.41 | 104.05 | – | – |
\(\hbox {C}_{22}\hbox {H}_{46}\) | 2278658 | 46.73 | 49.14 | 253.57 | 273.27 | – | – |
\(\hbox {C}_{23}\hbox {H}_{48}\) | 5731580 | 147.63 | 154.90 | 834.42 | 927.93 | – | – |
\(\hbox {C}_{24}\hbox {H}_{50}\) | 14490245 | 449.20 | 465.13 | 2895.93 | 2997.59 | – | – |
\(\hbox {C}_{25}\hbox {H}_{52}\) | 36797588 | 1347.30 | 1388.39 | 10040.19 | 10455.26 | – | – |