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Table 10 Average ( n = 15) number of structures considered infeasible by the old and new implementations

From: Efficient ring perception for the Chemistry Development Kit

Chemical

n structures

n fail (old)

n fail (new)

structure

   

chebi_108

26,790

108-117

41

nci_aug00

250,172

306-311

37

zinc_frag

504,074

0

0

chembl_17

1,318,180

2528-2547

232

zinc_leads

5,135,179

0

0

  1. Based on a timeout procedure the number of cycles found in the old procedure varied between repeats, given the same structures the new feasibility threshold does not.