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Table 1 Statistics of AiZynthFinder and ASKCOS predictions on 100 compounds from ChEMBL

From: AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

  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
  1. aThe number of Python statements in the modules that are used by the AiZynthFinder CLI and tree builder module, respectively
  2. bThe total number of python statements in the aizynthfinder and makeit (ASKCOS) python packages, respectively
  3. cThe average cyclomatic complexity over all functions used by the AiZynthFinder CLI or the tree builder module
  4. dThe average Halstead effort over all functions used by the AiZynthFinder CLI or the tree builder module
  5. eThe average time to complete the search over all compounds
  6. fThe average time to find the first solution over all compounds that were solved