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

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

	AiZynthFinder	ASKCOS
Number of core statements^a	1095	2336
Number of total statements^b	1495	9987
Average code complexity^c	2.2	3.4
Average code effort^d	22.0	116.8
Reaction database	USPTO [30]	Reaxys [39]
Stock	ZINC [33]	Sigma and eMolecules [6]
Average search time^e (s)	38.7	151.0
Average solution time^f (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

ISSN: 1758-2946