Table 1.
Statistics of AiZynthFinder and ASKCOS predictions on 100 compounds from ChEMBL
| AiZynthFinder | ASKCOS | |
|---|---|---|
| Number of core statementsa | 1095 | 2336 |
| Number of total statementsb | 1495 | 9987 |
| Average code complexityc | 2.2 | 3.4 |
| Average code effortd | 22.0 | 116.8 |
| Reaction database | USPTO [30] | Reaxys [39] |
| Stock | ZINC [33] | Sigma and eMolecules [6] |
| Average search timee (s) | 38.7 | 151.0 |
| Average solution timef (s) | 7.1 | 14.3 |
| Number of solved routes | 55 | 62 |
| Average number of steps | 2.4 | 3.3 |
| Average number of precursors | 2.7 | 3.2 |
aThe number of Python statements in the modules that are used by the AiZynthFinder CLI and tree builder module, respectively
bThe total number of python statements in the aizynthfinder and makeit (ASKCOS) python packages, respectively
cThe average cyclomatic complexity over all functions used by the AiZynthFinder CLI or the tree builder module
dThe average Halstead effort over all functions used by the AiZynthFinder CLI or the tree builder module
eThe average time to complete the search over all compounds
fThe average time to find the first solution over all compounds that were solved