Optimal molecular descriptors based on weighted path numbers

Milan Randić, Subhash C. Basak

Research output: Contribution to journalConference articlepeer-review

72 Scopus citations


We consider weighted path numbers as molecular descriptors for structure - property - activity studies. However, instead of using prescribed weights for paths we have optimized the weights so that the standard error in regression analysis is as small as possible. In particular we consider the boiling points of alcohols and use of weighted paths to differentiate an oxygen from a carbon atom.

Original languageEnglish (US)
Pages (from-to)261-266
Number of pages6
JournalJournal of chemical information and computer sciences
Issue number2
StatePublished - Jan 1 1999
EventProceedings of the 1998 First Indo-U.S. Workshop on Mathematical Chemistry - Santiniketan, India
Duration: Jan 9 1998Jan 13 1998


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