Computer modeling of chemical cognition: Contributions to the CAMEO project.

详细信息   

• 作者：Houdaverdis ; Iordanis.
• 学历：Doctor
• 年：1998
• 导师：Jorgensen, William L.
• 毕业院校：Yale University
• 专业：Chemistry, Organic.;Psychology, Cognitive.;Computer Science.
• ISBN：9780599293830
• CBH：9929601
• Country：USA
• 语种：English
• FileSize：5777554
• Pages：164

文摘

CAMEO (Computer Assisted Mechanistic Evaluation of Organic reactions) is an interactive, rule-based expert system that predicts the products of organic reactions given a set of starting materials, reagents and reaction conditions. A thorough examination of the program is presented from the software engineering point of view. The discussion includes issues of program design, software metrics, code quality (robustness, maintainability, extensibility). The effect of the academic environment on these software qualities is also discussed.;The program is ported from the VAX-based hardware running the VMS operating system to Mac OS systems based both on the Motorola 680 x 0 microprocessor family and on the PowerPC RISC architecture. The techniques and tools used and the problems encountered in the process are described. The program has been simplified and debugged to increase its portability. The user interface is analyzed and improved. A direction for future developments in the program's user interface is proposed and its implementation started.;The program has been extended to include mechanistic evaluation rules based on a three dimensional representation of molecules (change in data structure), and to be able to handle multiple simulated reactions in one submission (change in operating logic). The issues raised by these two changes are discussed and the problems encountered in their implementation described.;The term 'Computer Modeling of Chemical Cognition' is introduced to better describe this area of scientific research and the main problems it addresses.