Table 1 Descriptors currently implemented in LinChemIn and how they are measured
From: LinChemIn: SynGraph—a data model and a toolkit to analyze and compare synthetic routes
Descriptor | What is measured | How it is measured |
|---|---|---|
Number of Steps | Overall size of the route | Number of unique ChemicalEquation nodes in a monopartite reaction-only SynRoute |
Longest Linear Sequence | Length of the longest synthetic branch connecting the root with a starting material. | Number of unique ChemicalEquation nodes included in a monopartite reaction-only SynPath |
Number of Branches | Number of times a synthetic route departs from linearity | Number of ChemicalEquation nodes whose ChemicalEquation “child” node is also a “child” of other ChemicalEquation nodes. |
Convergence [51] | Degree of branching of a route | Ratio between the longest linear sequence and the number of steps in a monopartite reaction-only SynRoute. |
Average Branching Factor | Degree of branching of a route | Ratio between the number of non-root nodes and the number of non-leaf nodes in a monopartite reaction-only SynRoute. |