Realtime automatic selection of good molecular views

The investigation of molecular structures often requires the use of graphics software to display different representations of the molecule of interest. Unfortunately, the commonly available visualization software is generally quite complex and requires a high degree of expertise for the user to obtain the desired images. Often, the selection of interesting views implies a considerable time and effort for non experienced users. Characterizing the desired properties the users may need is often impossible. In this paper we present a method to automatically determine certain views of molecules that can be used to study their chemical or physical properties. We have used Information Theory's Shannon entropy in order to characterize two kinds of views: views which show most of the structure of a molecule and views which show a low amount of information of an arrangement of molecules. The first ones can be used to study the composition of the molecule, that is to study certain chemical ...

• Type: Journal
• Year: 2006
• Where: CG
• Authors: Pere-Pau Vázquez, Miquel Feixas, Mateu Sbert, Antoni Llobet
• Keywords: Certain Views, CG 2006, Commonly Available Visualization, Computer Graphics, Physical Properties