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Table 6 Average and median ( n = 15) time taken to compute the relevant cycles using the existing and improved implementations

From: Efficient ring perception for the Chemistry Development Kit

Chemical structure

Relevant cycles (old)

Relevant cycles (new)

 

mean

median

sdev

mean

median

sdev

 

t (ms)

t (ms)

 

t (ms)

t (ms)

 

chebi_108

17,013

16,897

576

445

388

171

nci_aug00

149,210

148,231

12,190

2,250

2,187

195

zinc_frag

183,587

184,720

18,219

2,610

2,519

237

chembl_17

972,493

972,605

1,197

16,003

15,991

201

zinc_leads

-

-

-

-

-

-

  1. The time taken by the new implementation includes adjacency conversion (Table 2). Unprocessed measurements are provided in Additional file 2: Short cycles.
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Journal of Cheminformatics

ISSN: 1758-2946

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