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Updated: Aug 26, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
Scalable distance similarity of chemical structures
1Forschungsinstitut für anwendungsorientierte Wissensverarbeitung FAW, Helmholtzstrasse 16, 89081 Ulm, Germany. kaempke@faw.uni-ulm.de
Abstract:
Screening a library of molecular graphs for an exact or approximate match with one particular molecular graph, the query graph, is reduced to list comparisons. The lists contain lengths of shortest paths in graph Voronoi regions. This induces the notion of shortest path similarity. All graphs that are shortest path similar to the query graph are efficiently retrievable. The same applies to approximate or similarity matching. For the retrieval of all superstructures of a query, shortest path lists are modified to distance patterns. This also allows algorithmic support for query construction.
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