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Table 1 List of four fingerprints available in SimCAL

From: SimCAL: a flexible tool to compute biochemical reaction similarity

S. No. Name Description
1. Circular Fingerprint Circular fingerprint is based on CDK’s [31] circular fingerprinter and is functionally equivalent to ECFP-2 [43]
2. Extended Fingerprint Functionally equivalent to ExtendedFingerprinter of CDK [31]. This fingerprint is unique from the standard form since it accounts for ring systems. Default length size is 1024 bits.
3. Substructure Fingerprint This is a structural key type fingerprint which considers assessment of 307 different substructures and is based on KlekotaRothFingerprinter [44] in CDK.
4. Enhanced Fingerprint An in-house developed improvised extended fingerprint which accounts for stereochemistryand charges on molecules.