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The study on automorphism group of ESESOC
1Changchun Institute of Applied Chemistry, Academia Sinica, People's Republic of China.
Computers & Chemistry
|January 10, 2002
Summary
An all-paths topological symmetry algorithm generates the automorphism group for chemical graphs, crucial for computer-aided structure elucidation. This method accurately classifies chemical graphs, supporting advanced structure elucidation systems.
Area of Science:
- Computational chemistry
- Graph theory
- Cheminformatics
Background:
- Computer-aided structure elucidation requires generating the automorphism group of chemical graphs.
- Existing topological symmetry algorithms have limitations in accurately classifying graph structures.
Purpose of the Study:
- To develop and present an algorithm for generating the automorphism group of a chemical graph.
- To establish the efficacy of the all-paths algorithm (APA) in chemical graph classification.
Main Methods:
- Development of the all-paths topological symmetry algorithm.
- Comparison of the APA with other existing topological symmetry algorithms.
- Application of the algorithm to build the automorphism group of chemical graphs.
Main Results:
- The all-paths algorithm (APA) was successfully developed to generate the automorphism group of chemical graphs.
- Comparative analysis confirmed that APA yields the correct class for chemical graphs.
- The algorithm provides a robust method for graph automorphism group generation.
Conclusions:
- The developed all-paths algorithm is effective for generating chemical graph automorphism groups.
- This algorithm is a foundational component for advanced computer-aided structure elucidation systems like ESESOC.
- Accurate graph classification is essential for reliable structure elucidation.