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1. Introduction
2. Hierarchy of structure representation
3. Chemical structures in the computer
4. Representation of chemical structures
5. Chemical nomenclature
6. Systematic nomenclature
7. IUPAC - nomenclature and structure diagrams
8. Linear notations
9. Wiswesser Line Notation, WLN
10. SMILES (1)
11. SMILES (2)
12. Stereochemistry in SMILES
13. Sybyl linear notation
14. IUPAC International Chemical Identifier - InChi
15. The Konigsberg Bridge problem - Graph Theory (1)
16. The Konigsberg Bridge problem - Graph Theory (2)
17. Application of Graph Theory in chemistry
18. Coding the constitution: matrices
19. Adjacency matrix
20. Distance matrix
21. Incidence matrix
22. Bond matrix
23. Bond-electron-matrix (1)
24. Bond-electron-matrix (2)
25. Connection table
26. Redundant connection table
27. Non-redundant connection table
28. Structure format: MDL Molfile
29. Issues in structure representation
30. Isomerism
31. Invariant numbering - canonicalization
32. Morgan algorithm
33. Markush structures
34. Fragment coding
35. Fingerprints
36. Hashcode

Topics Covered

• Nomenclature
• Structure diagrams
• Linear notations (SMILES, SLN, InChi)
• Graph theory
• Matrix representation
• Connection table
• Canonicalization
• Markush structures
• Fragment coding
• Fingerprints
• Hashcode

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on October 27, 2011
• Reviewed on April 12, 2022

Financial Disclosures

• Dr. Thomas Engel has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.