Table 1 Features of structure generation algorithms
From: CReM: chemically reasonable mutations framework for structure generation
| Atom-based | Fragment-based | Reaction-based | |
|---|---|---|---|
| Exhaustiveness of chemical space search | +++ Suitable for systematic exploration of local chemical space | ++ Variable, controlled by the size and diversity of fragments | + Depends on diversity of a reactant library and a list of annotated reaction rules |
| Structure novelty | +++ Many steps to achieve high novelty | ++ | + |
| Structure diversity | +++ Many steps to achieve high diversity | ++ | + |
| Chemically valid structures | – | –/+ | +++ |
| Synthetically feasible structures | – | –/+ | +++ |
| Efficiency due to possible combinatorial explosion | – | ++ | +++ |