This component calculates the complexity of molecules by counting the set bits in a molecular fingerprint. This number is then normalized to a scale ranging from 0 to 100 against the maximum number of set bits found in ChEMBL 27, which was 340. This number was obtained using RDKit Morgan circular fingerprints with a radius of 3, and the chirality bit set.
Before calculating the fingerprints ligands containing unusual atoms are removed using a Smarts pattern.
- Type: Table