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Table 6 Success rate of retrieving a reactant candidate from the PubChem database

From: Substructure-based neural machine translation for retrosynthetic prediction

Tanimoto coefficient Ratio (%) No. of discrepant keys
1.00 62 None
\(\ge\).97 70 1
\(\ge\).94 91 2
\(\ge\).90 100 3 or 4
  1. Average length of a molecule in PubChem DB is 42. Test set size = 21,827, PubChemDB size is approximately 154 M