Constrained generation of molecular graphs

MaRDI QIDQ5477971zbMATH OpenFDO

Authors Reinhard Laue, Thomas Grüner, Markus Meringer, Adalbert Kerber

Publication date 29 June 2006

zbMATH Keywords

double cosetsgraph generationisomorphism problem

Mathematics Subject Classification ID

Exact enumeration problems, generating functions (05A15) Enumeration in graph theory (05C30) Computing methodologies and applications (68U99) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited in

(7)

• An application of graph theory to the estimation of bond numbers in crystals
• A novel method to construct NSSD molecular graphs
• Constraints for generating graphs with imposed and forbidden patterns: an application to molecular graphs
• Current molecular docking tools and comparisons thereof
• Generating molecules with specific properties: acyclic hydrocarbons
• Unified generation of conformations, conformers, and stereoisomers: a discrete mathematics-based approach
• scientific article; zbMATH DE number 1872149 (Why is no real title available?)

Describes a project that uses

Uses Software

• MOLGEN
• nauty
• DENDRAL

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