Computer-Guided Exploration of Synthetic Pathways. Final Progress Report.

摘要

A user-defined transform capability was developed to extend the computer library of reactions to include new information specifically related to LLNL research including synthesis of dyes, adhesives, silicone polymers, and high energy molecules. A chemical transformation the computer does not know can be entered by indicated which bonds are broken and made and which atoms are added or deleted. The program checks to see that the description is not ambiguous and then generates the reactants for evaluation. A private transform library can be used to augment the public transform library. Appendixes are included on the user defined transform and the AC CHEM reference manual. (ERA citation 08:034093)