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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