Single-group ablation tests.
| Chemical group | SMARTS | HOMO | LUMO | ||
|---|---|---|---|---|---|
| No. of tests | Agreement (%) | No. of tests | Agreement (%) | ||
| Nitrile | [NX1]#[CX2] | 1833 | 91 | 1831 | 94 |
| Nitro | [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] | 3485 | 86 | 3968 | 93 |
| Imine | [$([CX3]([#6])[#6]),$([CX3H][#6])]=[$([NX2][#6]),$([NX2H])] | 1780 | 97 | 1867 | 97 |
| Enamine | [NX3][$(C=C),$(cc)] | 16 747 | 85 | 16 817 | 92 |
| Ketone | [#6][CX3](=O)[#6] | 4647 | 87 | 5015 | 96 |
| Carbonyl with nitrogen | [OX1]=CN | 4234 | 91 | 4521 | 97 |
| Carbonyl with oxygen | [CX3](=[OX1])O | 4940 | 93 | 5260 | 96 |
| Thiol | *-[S;D1] | 57 | 91 | 56 | 79 |
| Thiocarbonyl | *=[S;D1] | 1452 | 92 | 1455 | 94 |
| Sulfone | [$([#16X4](=[OX1])(=[OX1])([#6])[#6]),$([#16X4+2]([OX1-])([OX1-])([#6])[#6])] | 236 | 90 | 262 | 91 |
| Sulfonic acid | *-[S;D4](=O)(=O)-[O;D1] | 39 | 97 | 28 | 82 |
| Sulfonate | [$([#16X4](=[OX1])(=[OX1])([#6])[OX2H0]),$([#16X4+2]([OX1-])([OX1-])([#6])[OX2H0])] | 69 | 97 | 95 | 95 |
| Sulfonamide | [$([#16X4]([NX3])(=[OX1])(=[OX1])[#6]),$([#16X4+2]([NX3])([OX1-])([OX1-])[#6])] | 351 | 89 | 383 | 97 |
| Acetylene | *-[C;D2]#[C;D1;H] | 83 | 81 | 77 | 96 |
| Halogens: F, Cl, Br, I | *-[#9,#17,#35,#53] | 7131 | 90 | 7456 | 95 |