Table 5 Number of atoms in the benchmark dataset
Number of atoms | Compounds | Cumulative percentage |
|---|---|---|
(0, 25] | 917 | 12.74 |
(25, 50] | 3412 | 60.15 |
(50, 75] | 2180 | 90.44 |
(75, 100] | 366 | 95.53 |
(100, 125] | 147 | 97.57 |
(125, 150] | 79 | 98.67 |
(150, 175] | 37 | 99.18 |
(175, 200] | 33 | 99.64 |
(200, 225] | 12 | 99.81 |
(225, 250] | 7 | 99.90 |
(250, 275] | 2 | 99.93 |
(275, 300] | 3 | 99.97 |
(300, 325] | 1 | 99.99 |
(325, 350] | 0 | 99.99 |
(350, 375] | 1 | 100.00 |