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Computer Aided Chemical Structure Processing (N143008SIS)

Lecture Exercise Laboratory Examination Credits
2 3 0 Z+Zk 6
   
Guarantor Jirát Jiří
Teacher Jirát Jiří

Syllabus:

  1. Introduction to Computer Aided Chemical Structure Processing
  2. Formats for chemical strutures in printed output, web prezentations and database processing
  3. Introduction to graph theory - basic terms and introduction to the field
  4. Types of graphs, typical problems in graph theory
  5. Algorithms in grapth theory - theory + implementation of basics
  6. Algorithm complexity
  7. Overview of formats used for description of chemical structures
  8. Linear formats for description of molecular topology - SMILES, InChI, InChIKey
  9. Portable formats for description of chemical structures - Molfile, CML
  10. Processing of chemical structures using the OpenBabel and Pybel libraries
  11. Processing of chemical structures using the OASA library
  12. Comparison of chemical structures - matching structures, substructures, similar structures
  13. Chemical databases from the point of view of a programmer
  14. Publicly available source of chemical structural data