Extension of partial atom-to-atom maps: uniqueness and algorithms

DOI10.4230/LIPICS.WABI.2025.12MaRDI QIDQ7302699zbMATH OpenFDO

Authors Marcos E. González Laffitte, Tieu-Long Phan, Peter F. Stadler

Publication date 22 July 2026

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.4230/LIPICS.WABI.2025.12

Mathematics Subject Classification ID

Chemical graph theory (05C92) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Classical flows, reactions, etc. in chemistry (92E20)

Cites work

• A Faster Isomorphism Test for Graphs of Small Degree
• A software package for chemically inspired graph transformation
• Comparison of Atom Maps
• Isomorphism of graphs of bounded valence can be tested in polynomial time
• Noncommercial software for mixed-integer linear programming
• VF2++ -- an improved subgraph isomorphism algorithm

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