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Table 12 Average and median ( n = 15) time taken to find all rings using existing and improved implementations of AllRingsFinder

From: Efficient ring perception for the Chemistry Development Kit

Chemical structure Old New
  t (ms) median sdev t (ms) median sdev
   t (ms)    t (ms)  
chebi_108 16,293 16,179 540 599 574 105
nci_aug00 80,417 80,339 319 3,478 3,449 143
zinc_frag 41,854 41,747 458 3,786 3,778 60
chembl_17 568,984 568,809 829 25,200 25,181 99
zinc_leads 661,028 661,368 1133 54,490 54,471 101
  1. The newer code includes the overhead of conversion to (and from) the CDK objects. (Table 2). Unprocessed measurements are provided in Additional file 3: All cycles.