EROS Manual - Table of Contents


EROS Manual

1 The Philosophy of EROS


1.1 Introduction
1.1.1 A Knowledge-Based System
1.1.2 History of Development
1.2 Basic Concepts
1.2.1 The Way to Run a Reaction
1.2.2 Outline of the EROS System
1.2.3 Reaction Generation
1.2.4 Evaluation of Reactions
1.2.5 Further Development
1.3 Reaction Rule File
1.3.1 How to Run Reactions: The Rule Header
1.3.1.1 Reactors
1.3.1.2 Phases
1.3.1.3 Modes
1.3.1.4 Kinetic Modeling
1.3.2 Which Reactions: The Reaction Rules
1.3.2.1 Structure Representation
1.3.2.2 Reaction Generation

2 Operating EROS


2.1 General Information
2.2 Input Specifications
2.2.1 Structure Input
2.2.2 Selecting a Rule File
2.3 Reaction Generator
2.4 Data Output
2.5 Visualization of Results

3 Sample EROS Runs


3.1 The Synthesis of an Amide
3.2 Combinatorial Chemistry
3.2.1 The Synthesis of Esters and Amides
3.2.2 The Synthesis of Pyrazoles
3.2.3 1,4-Benzodiazepines
3.3 Exploration of all Potential Reaction Products: Chlorination of Benzodioxine
3.4 Multistep Laboratory Reaction: Bromination of Phenol
3.5 Degradation of Chemicals in the Environment: Degradation of Atrazine and Prometon
3.6 Simulation of Mass Spectra
3.7 Working with Two Reactors: Acetal Formation from Propanal and Ethanol and Subsequent Simulation of the Mass Spectra

4 Writing Your Own Reaction Rules

5 Known Limitations and Further Development


5.1 Reaction Rules
5.1.1 Number of Reaction Rules
5.1.2 Automatic Rule Generation
5.1.3 Number of Neural Networks
5.1.4 Floating Point Values and Integer Number
5.2 Number of Intermediates and Products
5.3 Integration of Kinetics
5.4 Physicochemical Variables
5.5 Manual

6 References

7 Appendices


7.1 Manual for the CACTVS Editor csed
7.2 Manual for the CACTVS Tree Tool cstr