Table 1.
| RowNo | smarts-definitions | estates-atom-types-Kier-Hall |
|---|---|---|
| 1 | [OH1][*] | sOH |
| 2 | O=[*] | dO |
| 3 | [OH0]([*])[*] | ssO |
| 4 | [o] | aaO |
| 5 | [NH2][*] | sNH2 |
| 6 | [NH1]=[*] | dNH |
| 7 | [NH1]([*])[*] | ssNH |
| 8 | [nH1] | aaNH |
| 9 | N#[*] | tN |
| 10 | [ND2](=[*])[*] | dsN |
| 11 | [nH0] | aaN |
| 12 | N([*])([*])[*] | sssN |
| 13 | N(=[*])(=[*])[*] | ddsN |
| 14 | [N;+]([*])([*])([*])[*] | ssssN+ |
| 15 | [SH1][*] | sSH |
| 16 | S=[*] | dS |
| 17 | [SX2]([*])[*] | ssS |
| 18 | [s] | aaS |
| 19 | S(=[*])(=[*])([*])[*] | ddssS |
| 20 | [F][*] | sF |
| 21 | [Cl][*] | sCl |
| 22 | [Br][*] | sBr |
| 23 | [I][*] | sI |
| 24 | [CH3][*] | sCH3 |
| 25 | [CH2]([*])[*] | ssCH2 |
| 26 | [CH2]=[*] | dCH2 |
| 27 | [CH1]([*])([*])[*] | sssCH1 |
| 28 | [CH1](=[*])[*] | dsCH1 |
| 29 | [CH1]#[*] | tCH |
| 30 | [cH] | aaCH |
| 31 | [cH0] | aasC |
| 32 | C(=[*])=[*] | ddC |
| 33 | C(#[*])[*] | tsC |
| 34 | C(=[*])([*])[*] | dssC |
| 35 | C([*])([*])([*])[*] | ssssC |