Interactive Visualization Methods for Molecular Featuresand Implementations of its Graphic Library using "Jun"

Abstract

The goal of our project is to develop an interactive visualization method and to implement a human-centric domain-oriented graphic library for the method to represent molecular information that helps chemists in synthetic design, reaction prediction, and molecular design. The molecular information is derived from the FRAU system, which characterizes molecules based on electrostatic and steric interactions with a probe as a pseudo-reactant. The visualization library uses a 3D multimedia open-source graphic library, JUN as a general basis and extends it by applying interaction design techniques by taking into account chemists' cognitive process. This paper outlines the project with our initial attempts of the visualization.