Printable Handouts

PDF

Navigable Slide Index

1. Introduction
2. Aromatic compounds
3. Aromaticity (1)
4. Aromaticity (2)
5. The Hueckel rule
6. Aromaticity in various contexts
7. Numerous subtasks exist in chemical informatics
8. The Chemistry Development Kit (1)
9. The Chemistry Development Kit (2)
10. Detecting aromaticity - easy cases
11. Detecting aromaticity - more difficult cases
12. Ring sets
13. The Set of All Rings (SAR)
14. The Hanser-Jauffret-Kaufmann algorithm (1)
15. The Hanser-Jauffret-Kaufmann algorithm (2)
16. The Hanser-Jauffret-Kaufmann algorithm (3)
17. The Hanser-Jauffret-Kaufmann algorithm (4)
18. SAR detection in the CDK (1)
19. SAR detection in the CDK (2)
20. SAR detection in the CDK (3)
21. SAR detection in the CDK (4)
22. SAR detection in the CDK (5)
23. SAR detection in the CDK (6)
24. Finding the smallest set of smallest rings (1)
25. Finding the smallest set of smallest rings (2)
26. Ring detection and aromaticity
27. Acknowledgements

Topics Covered

• Aromatic compounds
• The Hueckel rule
• Subtasks in chemical informatics
• The Chemistry Development Kit (CDK)
• The Set of All Rings (SAR)
• The Hanser-Jauffret-Kaufmann algorithm
• SAR detection in the CDK
• Finding the smallest set of smallest rings (SSSR)

Links

Series:

• Introduction to Cheminformatics

Categories:

• Biochemistry
• Methods

Talk Citation

Publication History

• Published on June 20, 2011
• Reviewed on January 23, 2022

Financial Disclosures

• Prof. Dr. Christoph Steinbeck has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.