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 language||English (US)|
|Number of pages||6|
|Journal||Journal of chemical information and computer sciences|
|State||Published - Jan 1 1999|
|Event||Proceedings of the 1998 First Indo-U.S. Workshop on Mathematical Chemistry - Santiniketan, India|
Duration: Jan 9 1998 → Jan 13 1998