Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems
Andrea Mauri, Davide Ballabio, Roberto Todeschini, Viviana Consonni · Journal of Cheminformatics · 2016
This communication deals with the scientific problem of evaluating the similarity between two chemical systems, each described by a finite discrete set of elements/members, which are in turn p -dimensional vectors of chemical/biological descriptors. A variant of the Hausdorff measure, called Hausdorff-like similarity ( Hs ), is proposed aimed at taking into account information on all the elements present in the compared sets, information that is usually lost by the other measures.