Table 4 Running time and number of deviating results for the PubChem data set (using a neighbourhood depth of \(k=6\))
From: MET: a Java package for fast molecule equivalence testing
Algorithm | Milliseconds | Deviating results |
|---|---|---|
MET | 18,206,705 | 0/18554268 |
VF2++ | 29,093,114 | 0/18554268 |
CDK: SMILES | 63,182,381 | 1190/18554268 |
CDK: InChI | 38,050,677 | 3245/18554268 |