Feature | Description | Size |
---|---|---|
Atom | Â | 21 |
 Atom type | H, C, O, N, or others | 5 |
 NumHs | Total number of H atoms attached to it | 1 |
 Degree | Its degree of unsaturation | 1 |
 Charge | Its formal charge | 1 |
 Valence | Its total valence | 1 |
 Ring | Whether it is included in a ring | 1 |
 Aromaticity | Whether it is included in an aromatic structure | 1 |
 Chirality | R, S, or others | 3 |
 Hybridization | s, sp, sp2, sp3, sp3d, sp3d2, or others | 7 |
SMILES original symbol | Â | 21 |
 ( | Branch start | 1 |
 ) | Branch end | 1 |
 [ | Atom or atom group start | 1 |
 ] | Atom or atom group end | 1 |
 . | Ionic bond | 1 |
 : | Aromatic bond | 1 |
 = | Double bond | 1 |
 # | Triple bond | 1 |
 \ | cis | 1 |
 / | trans | 1 |
 @ | Chirality (above or below) | 1 |
 + | Cation (positive ion) | 1 |
 - | Anion (negative ion) | 1 |
 Ion charge | Numbers show ionic charge (2-7) | 6 |
 Start | Numbers show ring start | 1 |
 End | Numbers show ring end | 1 |