The molecular transform as a tool for quantification of molecular similarity

Research output: Contribution to journalArticle

1 Citation (Scopus)


We call the attention to the experimentally measurable molecular transform as a basis for the quantitative characterisation of molecular similarity. Beside the full mathematical expression simplified topological forms can be derived allowing to calculate various metric distances between molecular transforms very rapidly. Such distances may be used for defining various groups of molecules possessing similar physical, chemical or biological properties. A further application is isostructurality of crystals where unit cells or asymmetric units can be compared quantitatively in order to derive general rules of crystal packing.

Original languageEnglish
Pages (from-to)29-40
Number of pages12
Publication statusPublished - Dec 1 1997

ASJC Scopus subject areas

  • Chemistry(all)
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Applied Mathematics

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