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Table 1 Chemical similarity methods evaluated in this study

From: Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm

Method Type
ECFP0 Circular fingerprint
ECFP2 Circular fingerprint
ECFP4 Circular fingerprint
ECFP6 Circular fingerprint
FCFP0 Circular fingerprint
FCFP2 Circular fingerprint
FCFP4 Circular fingerprint
FCFP6 Circular fingerprint
MACCS Substructure keys-based fingerprint
PubChem Substructure keys-based fingerprint
E-State Substructure keys-based fingerprint
Klekota–Roth Substructure keys-based fingerprint
CDK (default) Topological fingerprint
CDK (extended) Topological fingerprint
CDK (hybridization) Topological fingerprint
CDK (graph-only) Topological fingerprint
LINGO Lexicographic fingerprint
GRAPE/GARLIC Retrobiosynthesis and alignment