Fig. 4
From: Pickaxe: a Python library for the prediction of novel metabolic reactions
Results of a Tanimoto cutoff expansion of YMDB compounds less than 600Â g/mol using 353 JN1224 rules. A set of 250 KEGG compounds containing between four and nine carbon atoms not in the YMDB database were selected as targets. a The runtime for each generation for the different cutoffs. b Total number of compounds generated for varying similarity cutoffs. c The total number of targets generated for each similarity cutoff. d The efficiency of target generation for each similarity cutoff