Table 1 The mapping of reduced graph nodes to heavy atoms
From: Visualising lead optimisation series using reduced graphs
Node definition | SMILES code |
|---|---|
Acyclic inert | Li |
Acyclic HBA | Ga |
Acyclic HBD | Gd |
Acyclic HBD-HBA | Ge |
Aromatic inert | No |
Aromatic HBA | Na |
Aromatic HBD | Nd |
Aromatic HBA-HBD | Ne |
Aliphatic inert | Co |
Aliphatic HBA | Ca |
Aliphatic HBD | Cd |
Aliphatic HBD-HBA | Ce |
Complex | Hg |