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Table 3 Average and median ( n = 15) time taken to determine ring membership

From: Efficient ring perception for the Chemistry Development Kit

Chemical structure

SpanningTree

RingSearch

 

mean

median

sdev

mean

median

sdev

 

t (ms)

t (ms)

 

t (ms)

t (ms)

 

chebi_108

2,969

2,826

246

236

212

90

nci_aug00

8,440

8,451

59

1,396

1,372

88

zinc_frag

5,338

5,353

77

1,833

1,818

60

chembl_17

122,357

122,493

616

10,325

10,303

98

zinc_leads

114,710

115,067

837

27,496

27,502

215

  1. Times exclude IO but include conversion. It should be noted that the majority of the time spent in RingSearch was for the conversion (adjacency). Unprocessed measurements are provided in Additional file 1: Cycle membership benchmark.