DM840 - Algorithms in Cheminformatics

Main Navigation

  • Assignment 2
  • Assignment 1
  • Lectures
  • Course Materials
  • Syllabus
Weekly Notes and Slides for the Lectures | DM840

Weekly Notes and Slides for the Lectures

  • Weekly Notes for Week 37
    Topic: Introduction to the lecture, Graph Grammars, Genartive Chemistries.    

  • Weekly Notes for Week 38
    Topic: Generative Chemistries, First Mandatory Project, ILP formulations, Canonicalization    

  • Weekly Notes for Week 39
    Topic: Canonicalization, SMILES, Ullmann's algorithm, Strategies in mød, revive in mød    

  • Weekly Notes for Week 40
    Topic: Canonicalization, McKay's algorithm, Graph Canonicalization Framework    

  • Weekly Notes for Week 41
    Topic: Hanser algorithm, Minimum Cycle Bases (rings), Horton's algorithm, de Pina's algorithm    

  • Weekly Notes for Week 43
    Topic: Applications of MCB, Petrinets    

  • Weekly Notes for Week 44
    Topic: Petrinets (applications, computational complexity, invariant, NPc proof)    

  • Weekly Notes for Week 45
    Topic: Analytic Combinatorics, Petrinet exercises    

  • Weekly Notes for Week 46
    Topic: Analytic Combinatorics, Ordinary Generating Functions, Exponential Generating Functions    

  • Weekly Notes for Week 47
    Topic: Analytic Combinatorics, Multivariate Generating Functions, Boltzmann Sampling, k Shortest Path Finding    

  • Weekly Notes for Week 48
    Topic: QSAR, Molecular Descriptors, Principal Component Analysis    

  • Weekly Notes for Week 49
    Topic: Assignment 2 - Details, Process Algebra, Stochastic pi Calculus, an example of multi-step enzyme design    

  • Weekly Notes for Week 50
    Topic: Polya Counting, Repetion    

  • DM840
  • daniel@imada.sdu.dk
  • Data Protection at SDU

Daniel Merkle
Dept. of Mathematics and Computer Science
University of Southern Denmark

  • imada.sdu.dk/~daniel/