Table 1 The list of atom and bond types used in labeling interfacial graphs
Atom | Description |
|---|---|
C.3 | Carbon sp3 |
C.2 | Carbon sp2 |
C.1 | Carbon sp |
C.ar | Carbon aromatic |
C.cat | Carbocation |
N.3 | Nitrogen sp3 |
N.2 | Nitrogen sp2 |
N.1 | Nitrogen sp |
N.ar | Nitrogen aromatic |
N.am | Nitrogen amide |
N.pl3 | Nitrogen trigonal planar |
N.4 | Nitrogen sp3 positively charged |
O.3 | Oxygen sp3 |
O.2 | Oxygen sp2 |
O.co2 | Oxygen in carboxylates and phosphates |
S.3 | Sulfur sp3 |
S.2 | Sulfur sp2 |
S.O | Sulfoxide Sulfur |
S.O2 | Sulfone Sulfur |
P.3 | Phosphorous sp3 |
F | Fluorine |
Cl | Chlorine |
Br | Bromine |
I | Iodine |
Li | Lithium |
Na | Sodium |
Mg | Magnesium |
Al | Aluminum |
Si | Silicon |
K | Potassium |
Ca | Calcium |
Cr.th | Chromium (tetrahedral) |
Cr.oh | Chromium (octahedral) |
Mn | Manganese |
Fe | Iron |
Co.oh | Cobalt (octahedral) |
Cu | Copper |
Se | Selenium |
Mo | Molybdenum |
Sn | Tin |
Zn | Zinc |
Bond | Description |
1 | Single bond |
2 | Double bond |
3 | Triple bond |
am | Amide |
ar | Aromatic |
nc | Not connected |