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The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds.
Peter A. Bath
Andrew R. Poirrette
Peter Willett
Frank H. Allen
Published in:
J. Chem. Inf. Comput. Sci. (1995)
Keyphrases
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graph theoretical
chemical compounds
graph theory
drug discovery
graph databases
structural features
xml documents
structured data
graph data
graph kernels
graph patterns
subgraph isomorphism