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1. Introduction
2. Chemistry databases
3. Typical database structure (1)
4. Typical database structure (2)
5. Finding data
6. Indexing data
7. Indexed formula queries (1)
8. Indexed formula queries (2)
9. Indexed formula queries (3)
10. Indexing chemical structures
11. SMILES as structure keys
12. InChI as structure keys
13. Hash codes as structure keys
14. Structure key examples
15. Storing structure data
16. Avoiding structure matches
17. Screen bitvector computation
18. Substructure screening (1)
19. Substructure screening (2)
20. Direct screening shortcuts
21. Reaction screening
22. Reaction queries
23. Query rewriting
24. Similarity queries
25. Bounds on similarity bits
26. Bit count indices
27. Thank you

Topics Covered

• Techniques to manage large structure and reaction collections
• Indices
• Structure keys and hashcodes
• Structure and reaction fingerprints
• Query rewriting
• Similarity measures
• Similarity indices

Links

Series:

• Introduction to Cheminformatics

Categories:

• Methods

Talk Citation

Publication History

• Published on May 31, 2011

Financial Disclosures

• Dr. Wolf-Dietrich Ihlenfeldt, Other: Owner of Xemistry GmbH.