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Table 5 Average and median ( n = 15) time taken to compute the minimum cycle basis (MCB) using the existing and improved implementations

From: Efficient ring perception for the Chemistry Development Kit

Chemical structure

MCB (old)

MCB (new)

 

mean

median

sdev

mean

median

sdev

 

t (ms)

t (ms)

 

t (ms)

t (ms)

 

chebi_108

4,200

4,020

695

396

353

160

nci_aug00

34,762

34,330

1,685

2,193

2,125

211

zinc_frag

47,752

47,844

1,982

2,376

2,330

153

chembl_17

245,620

245,592

990

15,341

15,257

311

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.