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Textbook - Tutorials/Tools

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1. Introduction

2. Representation of Chemical Compounds

TUTORIALS:

SMILES coding
Molfile, SDfile etc.
Morgan Algorithm
Handling of Stereochemistry by Permutation
3D Structure Codes (PDB, CCDC)

TOOLS:

Molecule Editors and Viewer
3D Structure Generation (on the web)

3. Representation of Chemical Reactions

TUTORIAL: Stereochemistry of Reactions

4. The Data

5. Databases/Datasources

TUTORIALS:

Using the Chemical Abstracts System
Searching in the Beilstein Database
Searching in the ChemInform Reaction
Searching the Internet for Chemical Information

Searching Environmental Information in the Internet

TOOLS:

The Internet (Online DB in Chemistry)

6. Structure Search Methods

7. Calculation of Physical and Chemical Data

8. Calculation of Structure Descriptors

TUTORIAL: Conformation-independent and conformation-dependent chirality codes

9. Methods for Data Analysis

TUTORIAL: eDAS

10. Applications

TUTORIALS:

Structure Spectra Correlations
Prediction of regiochemistry in pyrazole synthesis
Using the WODCA System

TOOLS:

TeleSpec: Simulation of Infrared Spectra
Simulation of 1H NMR
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Markus Sitzmann
Thomas Engel 2003
Contact: Thomas Engel
last update: 2003-10-19