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: Continuation of canonicalization, network expansion, ILP    

  • Weekly Notes for Week 20
    Topic: ILP, autocatalysis, ring perception, minimum cycle bases    

  • Weekly Notes for Week 21
    Topic: Ring perception, minimum cycle bases, Horton and de Pina visualizer    

  • Weekly Notes for Week 23
    Topic: Week 22 was free. Week 23: de Pina, parity lift, and Berger cycle invariants    

  • Weekly Notes for Week 24
    Topic: Finish rings and cycle bases with the Berger et al. invariant; start Petri nets    

  • Weekly Notes for Week 25
    Topic: Petri Nets: coverability, invariants, and Farkas' algorithm    

  • Weekly Notes for Week 26
    Topic: Continue Petri nets: modelling, model checking, and complexity    

  • Weekly Notes for Week 27
    Topic: Boolean networks; slides will be provided during Week 28    

  • Weekly Notes for Week 28
    Topic: PCA, PCR, molecular descriptors, and QSAR    

  • Weekly Notes for Week 29
    Topic: k-shortest paths and synthesis planning    

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Daniel Merkle
AG Algorithmische Chemieinformatik
Bielefeld Universiy

  • algochem.techfak.de