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. |