-------　Visualization of Chemical Information

Visualization and Modeling in Chemistry

Visualization and modeling is quite important in chemistry. Structural formula is regarded as a kind of essential common language in discussing chemistry, and chemists daily use plastic-type molecular models for dealing with the stereochemistry. Discussions are frequently held over the structural formula and the plastic models.

Computer graphics make it easy to treat even large molecules and give numerical data visible representation with chemical structures, which enables to figure out the meaning of the data visibly. These chemical graphics make effective communication in presentation and publication but can not be sufficient tools for daily use in thinking and discussing chemistry. One of the next issues in development of chemical graphics is to implement flexible and interactive usability that are usable not only for communication but also for discussion and creative thinking.

ChemoJun

ChemoJun is Japan's first open-source chemical graphics library developed by the ChemoJun project of our laboratory. ChemoJun provides basic tools to visualize chemical information. Sharing common technology with open-source software is important for training the skill of software developers, advancing software technology, promoting software development, and succeeding the skill to the coming generation. Most of source codes of chemical software, however, have not been made available to the public even if they are common technology. The purpose of the ChemoJun project is to develop one of basic technologies of chemical software.

Technical and Scientific Bases

ChemoJun uses a 3D multimedia open-source graphics library called Jun as a general basis and extends it by applying interaction design techniques by taking into account chemists' cognitive processes. ChemoJun consists of several basic modules, which are extracted in developing graphical user-interface programs of chemical software for chemical reactivity characterization, classification, and prediction, such as FRAU, for NMR chemical shift prediction and NMR-based structural prediction called CAST/CNMR, and for virtually touching molecules using a haptic device called HaptiChem.

Download

You can download the latest version of ChemoJun from the site: http://research.nii.ac.jp/~cheminfo/ChemoJun/index-e.html

References

- Satoh, H., Aoki, A., Asaoka, H., J. Comput. Aided Chem., 7, 141-149 (2006) [ PDF file ]