0 ×

Molecular Complexity

ComponentManipulator

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.

Download

Get this component from the following link: Download

Input Ports

Icon
No description for this port available.

Output Ports

Icon
No description for this port available.

Nodes

Molecular Complexity consists of the following 5 nodes(s):

Plugins

Molecular Complexity contains nodes provided by the following 3 plugin(s):