Algorithmic Cheminformatics (392013)

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Weekly Notes and Slides for the Lectures | Algorithmic Cheminformatics

Weekly Notes and Slides for the Lectures

  • Weekly Notes for Week 16
    Topic: Introduction to the lecture, Graph Grammars, Generative Chemistries, fun exercise.    

  • Weekly Notes for Week 17
    Topic: DPO, Generative Chemistries, First Mandatory Project    

  • Weekly Notes for Week 18
    Topic: (Integer-hyper)flows, Canonicalization, Ullmann, Morgan    

  • Weekly Notes for Week 19
    Topic: More on First Mandatory Project, Intger Linear Programming, Autocatalysis, Strategies in mød, revive in mød, Minimum Cycle Bases (rings)    

  • Weekly Notes for Week 20
    Topic: More on First Mandatory Project, Intger Linear Programming, Autocatalysis, Strategies in mød, revive in mød, Rings and Cycles, Minimum Cycle Bases    

  • Weekly Notes for Week 21
    Topic: Minimum Cycle Bases (rings), Horton's algorithm, de Pina's algorithm    

  • Weekly Notes for Week 22
    Topic: More on Cycles, Wiener Index, Graph Invariants, Hanser algorithm (exercises in Weekly Notes)    

  • Weekly Notes for Week 23
    Topic: Petri Nets (definition, reachability graph, liveness, boundedness, reversability)    

  • Weekly Notes for Week 24
    Topic: Petri Nets (coverability, invariants, Farkas)    

  • Weekly Notes for Week 25
    Topic: k Shortest Hyperpaths    

  • Weekly Notes for Week 26
    Topic: QSAR, PCA, molecular descriptors    

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Daniel Merkle
AG Algorithmische Chemieinformatik
Bielefeld Universiy

  • algochem.techfak.de