Introduction and outline

Chapters in this book

1. Frontmatter i
2. Preface v
3. Contents ix
4. List of figures xiv
5. List of figures xviii
6. List of symbols xxi
7. Introduction and outline 1
8. 1. Basics of graphs and molecular graphs 13
9. 2. Advanced properties of molecular graphs 56
10. 3. Chirality 91
11. 4. Stereoisomers 132
12. 5. Molecular structure generation 164
13. 6. Supervised statistical learning 221
14. 7. Quantitative structure–property relationships 240
15. 8. Molecular structure elucidation 297
16. 9. Case studies of CASE 393
17. A. Lists of molecular descriptors 418
18. B. Substructures for MS classifiers 422
19. C. Molecular formulas by mass and ion type 443
20. D. Isomers by mass and molecular formula 447
21. Bibliography 459
22. Index 477