The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences

Area of Science:

• Computational chemistry
• Graph theory
• Cheminformatics

Background:

• Graph canonization is crucial for molecular structure representation and comparison.
• Existing algorithms often have limitations in terms of graph types or efficiency.
• The signature molecular descriptor provides a novel approach for graph representation.

Purpose of the Study:

• To introduce and evaluate a new algorithm for general graph canonization.
• To demonstrate the algorithm's applicability to molecular graphs and other complex graph structures.
• To compare the algorithm's performance against established graph canonization methods.

Main Methods:

• The algorithm utilizes the signature molecular descriptor for graph representation.
• It is applied to molecular graphs, including benzenoid hydrocarbons and a large organic compound database.
• Performance is benchmarked against the Nauty algorithm using diverse graph families.

Main Results:

• The developed algorithm demonstrates effective graph canonization capabilities.
• It shows comparable or superior performance to the Nauty algorithm on various graph types.
• The algorithm is general and not restricted to specific graph classes.

Conclusions:

• The new algorithm provides a powerful and versatile tool for graph canonization.
• It extends the utility of the signature molecular descriptor to broader graph theory applications.
• The open-source availability facilitates further research and application in cheminformatics and network analysis.