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Table 1 Features of structure generation algorithms

From: CReM: chemically reasonable mutations framework for structure generation

 Atom-basedFragment-basedReaction-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+++++