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C 1D NMR Spectra as QSPR Descriptors.

Egon L. WillighagenH. M. G. W. DenissenRon WehrensLutgarde M. C. Buydens
Published in: J. Chem. Inf. Model. (2006)
Keyphrases
  • nmr spectra
  • chemical compounds
  • nuclear magnetic resonance
  • drug discovery
  • random forest
  • biological networks
  • feature vectors
  • graph data
  • graph kernels
  • social networks