Weekly Notes for Week 36

• The course content will not be based on one book only. Besides the books to be listed on the course webpage original research article will be used. The book chapters, notes, and articles needed will be provided online (probably itslearning as well as a password protected website).

• Topics of week 36: DM800, Introduction to the course, introduction to Polya enumeration, Double Pushout Approach, Starting with “Generative Chemistries”.

• We will discuss Generative Chemistries”: Double Pushout approach, graph grammars, exploring chemical spaces via graph grammars, (sub-)graph Iso-/Monomorphism, …”

• The project work for DM840 will consists of mandatory assignments. A preliminary version of the first mandatory assignment will already be published end of the week. If you want, you can already start looking at the examples from https://cheminf.imada.sdu.dk/mod/index.html

• Reading Material (will be uploaded during week 36):

  • Mandatory Reading: Articles by Weininger (SMILES1 and SMILES2).
  • Recommended Reading: Chapter 2 of the book by Gasteiger.
  • Very recommended Reading: Chapter Chemical Graphs of Graph Theory 1736-1936 (Biggs, Lloys, Wilson, 1986)
  • Recommended Reading: Chapter 8 of Combinatorics: Ancient and Modern: Early Graph Theory
  • Link for visualising graph canonicalization as shown in the first lecture: http:// jakobandersen.github.io/graph_canon_vis