12 Molecular Relative Symmetry

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Computer Chemistry and Molecular Design 作者：范波涛张瑞生姚建华　　 ISBN：978-7-04-018296-5　出版时间：2009-03-31

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Front Matter

1 Numeric Analysis

2 Minimization

3 Ab Initio

4 Density Functional Theory and Applications

5 Semi-Empirical Models

6 Molecular Mechanics

7 Molecular Dynamics

8 Monte Carlo and Conformational Analysis

9 Molecular Graph and Presentation

10 Ring Perception

11 Constitutional Equivalence

12 Molecular Relative Symmetry

13 Isomorphism and 3D CSS Searches

14 Chemical Information Management and Exploration

15 Molecular Similarity and Diversity

16 Arti¯cial Neural Networks: Biological Fundamental and Modeling

17 Layered Network

18 Hop¯eld Network

19 Kohonen Network

20 Genetic Algorithms and Their Applications in Chemistry

21 Support Vector Machine (SVM)
- 12.1 Relative Symmetry
- 12.2 Determination of Dissimilarity
- 12.2.1 Atom Focus
- 12.2.2 Bond Focus
- 12.3 Calculations
- 12.4 Examples
- 12.5 Application Examples: Empirical Rules
- 12.5.1 Empirical Rules for Gem Methyl Groups Adjacent to a sp2 Carbon Site
- 12.5.2 Empirical Rules for Gem Methyl Groups Borne by a sp3 Atom
- Problem

12 Molecular Relative Symmetry

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