A method for the automatic classification of chemical structures. Adamson, G. W. & Bush, J. A. Inf Stor Ret, 9(10):561–568, 1973.
A method for the automatic classification of chemical structures [link]Paper  abstract   bibtex   
A method has been developed for the automatic classification of chemical structures and it has been tested by applying it to the common naturally occurring amino acids. The resulting classification is reasonable from a qualitative viewpoint. Different techniques have been compared by simulating the use of the similarity and dissimilarity coefficients and classifications for the prediction of an observable physical property and determining the agreement between the observed and "predicted" values for the species classified.
@Article{adamson73method,
  author   = {Adamson, George W. and Bush, Judith A.},
  journal  = {Inf Stor Ret},
  title    = {A method for the automatic classification of chemical structures},
  year     = {1973},
  issn     = {0020-0271},
  number   = {10},
  pages    = {561--568},
  volume   = {9},
  abstract = {A method has been developed for the automatic classification of chemical structures and it has been tested by applying it to the common naturally occurring amino acids. The resulting classification is reasonable from a qualitative viewpoint. Different techniques have been compared by simulating the use of the similarity and dissimilarity coefficients and classifications for the prediction of an observable physical property and determining the agreement between the observed and "predicted" values for the species classified.},
  url      = {http://www.sciencedirect.com/science/article/pii/0020027173900594},
}
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