Table 3 Running time and number of deviating results for a small set of molecules (using a neighbourhood depth of \(k=6\))
From: MET: a Java package for fast molecule equivalence testing
Algorithm | Milliseconds | Deviating results |
|---|---|---|
MET | 7693 | 0/692 |
VF2++ | 6488 | 0/692 |
SMSD: CDKMCS | 18,677 | 9/692 |
SMSD: MCSPlus | 2,740,136 | 9/692 |
SMSD: Vlib | 4,940,974 | 0/692 |
SMSD: Default | 24,902 968 | 0/692 |
RDKit: SMILES | 54,872 | 0/692 |
CDK: SMILES | 7399 | 0/692 |
CDK: InChI | 6 563 | 0/692 |