Scoring 3D diversity using RDKit #RDKit

Recently importance of 3D character of molecules are increasing. If I design a libraries, I want to estimate not only 2D, but also 3D diversity. Fortunately RDKit implemented function for characterize the 3D character of molecules named ‘plane of best fit’ (PBF). You can call this function from rdkit/Contrib/PBF folder. ;-) Great!!! And reference ofContinue reading “Scoring 3D diversity using RDKit #RDKit”