I would like to share the continuation of my efforts to develop ways to represent and simulate multi-step organic chemical synthesis in the Wolfram language.
I want to thank to Jason Biggs and Claudio Chaib for their encouragement and specific technical advice. Thank you!
My first two notebooks are not needed to appreciate the 3rd notebook. But if anyone wants to see the process of how I discovered increasingly useful and relevant WL commands during my quest, see my 1st and 2nd notebooks. Note that the code in the 3rd notebook is much improved, and supersedes the code in the previous notebooks.
1st post: Organic Chemistry 1: Modeling Synthesis as Graphs
2nd post: Organic Chemistry 2: Representing Chemical Reactions
Here is my 3rd published notebook with my latest results:
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Here is the link to my most recent article:
Organic Chemistry 4: Experimental Functions for Chemical Synthesis in WL