Classification of Organic Molecules by Molecular Quantum Numbers

Abstract

Classifying organic molecules using counts for simple structural features, such as atom, bond and ring types, called molecular quantum numbers (MQNs), defines a universal chemical space for analyzing large molecular databases such as ZINC and GDB. The organization of MQN space is revealed by principal component analysis (PCA), as shown for the GDB-11 database (26.4 million structures, up to 11 atoms of C, N, O, F).