Triple density molecular quantum similarity measures: A general connection between theoretical calculations and experimental results

Abstract:

A new quantum similarity measure is defined. It is proposed as a way to project density functions from infinite dimensional spaces, where density functions belong, to finite dimensional ones. The procedure allows the representation of a given molecule initially described in terms of nth order density functions as a point in a finite dimensional Euclidean space: a point-molecule. Further manipulation of the obtained information permits the representation of a molecular set as a cloud of points: a molecular point cloud, in a variety of graphical manners. A previous experience in the field is compared with this new approach. © 1992 Kluwer Academic Publishers.

Año de publicación:

1992

Keywords:

• Triple density similarity measures
• Density functions
• point-molecules
• molecular point clouds
• structure-property relationships
• molecular quantum engineering
• Quantum similarity measures

Fuente:

scopus