Table 2 The detailed description of SMILES attributes
| Â | ID | Definitions |
|---|---|---|
SMILES | \({S}_{k}\) | Represent one element SMILES attributes |
\({SS}_{k}\) | Represent two element SMILES attributes | |
\({SSS}_{k}\) | Represent of combinations of three SMILES attributes | |
\(NOS{P}_{k}\) | Presence of one or more of four chemical elements (nitrogen, oxygen, sulphur and phosphorus) | |
\(HAL{O}_{k}\) | Presence of fluorine, chlorine, bromine, and iodine | |
\(BON{D}_{k}\) | Presence or absence of three categories of chemical bonds: double, triple and stereo specific | |
\(HAR{D}_{k}\) | gather together BOND, NOSP, and HALO |