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.
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Molecular Complexity consists of the following 5 nodes(s):
Molecular Complexity contains nodes provided by the following 3 plugin(s):
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