Table 2 Average ( n = 15) time taken to convert CDK structure representations to adjacency and incidence list data structures
From: Efficient ring perception for the Chemistry Development Kit
Chemical structure | n structures | Adjacency list | Incidence list | ||
|---|---|---|---|---|---|
| Â | Â | t (ms) | sdev | t (ms) | sdev |
chebi_108 | 26,790 | 167 | 14 | 238 | 15 |
nci_aug00 | 250,172 | 998 | 49 | 1,347 | 53 |
zinc_frag | 504,074 | 1,466 | 13 | 2,029 | 29 |
chembl_17 | 1,318,180 | 8,308 | 33 | 11,977 | 246 |
zinc_leads | 5,135,179 | 22,537 | 582 | 33,567 | 2368 |