Explore the use of PatternReaction and ApplyReaction functions in the Wolfram Language to model chemical reaction networks using token-event graphs. Delve into examples featuring the Diels–Alder reaction, Cope rearrangement, Wagner–Meerwein rearrangement, and terpene biosynthesis. Learn how to manipulate atoms and bonds in Molecule objects programmatically and gain insights into studying these networks as multiway systems through branchial and causal graphs. Discover the applications of this modeling approach in various chemical processes, from carbocations to terpenes, and understand the strategy behind implementing these models.
Overview
Syllabus
Introduction
Models
Multiway systems
Model
Carbocations
Terpenes
Strategy
Conclusion
Taught by
Wolfram