R. Carbo-Dorca, D. Robert, L. Amat, X. Girones, E. Besalu
The authors introduce the concept of Molecular Quantum Similarity, dev eloped in their laboratory, in a didactic form. The basis of the conce pt combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and pro cedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
The authors introduce the concept of Molecular Quantum Similarity, dev eloped in their laboratory, in a didactic form. The basis of the conce pt combi...