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Navigable Slide Index

1. Introduction
2. Overview
3. Why canonization?
4. Examples (1)
5. Basic definitions and facts
6. Examples (2)
7. Applications of canonizers
8. Popular implementations
9. The Morgan algorithm
10. The Morgan algorithm: step 1
11. The Morgan algorithm: step 1 - example
12. The Morgan algorithm: step 2
13. The Morgan algorithm: step 2 - example
14. General strategies
15. Initial classification
16. Example: initial classification
17. Iterative refinement (1)
18. Iterative refinement (2)
19. Labeling by backtracking
20. An example of backtracking
21. Pruning the backtrack tree
22. Example: pruning the backtrack tree
23. Profiting from symmetry
24. An example of profiting from symmetry
25. Symmetrically equivalent atoms
26. Examples of symmetrically equivalent atoms
27. Equivalence classes of molecular graphs
28. Generation of C5H12 isomers
29. References

Topics Covered

• Introduction: Why canonization?
• Basic definitions: permutation, symmetric group, automorphism
• Applications and implementations of canonizers
• Morgan Algorithm
• General strategies: initial classification, iterative refinement, labeling by backtracking, pruning the backtrack tree, profiting from symmetry
• Symmetrically equivalent atoms
• Outlook: equivalence classes of molecular graphs

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Meringer, M. (2020, August 5). Canonization, Morgan algorithm, equivalence classes [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved November 23, 2024, from https://doi.org/10.69645/QHOY3067.
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Publication History

• Published on May 31, 2011
• Reviewed on August 5, 2020

Financial Disclosures

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