Now I realize that Spectrophores are vectors whose elements are not integers. Therefore, apparently, I would need to use something like Euclidean distance as a distance or similarity metric rather than a similarity coefficient such as Tanimoto or Sorensen.
Can Euclidean distances for Spectrophores be computed directly in obabel or obspectrophores? On Mon, Mar 16, 2020 at 9:19 AM Rudy Richardson <rjr...@umich.edu> wrote: > Is it possible to compute Tanimoto similarity coefficients from > Spectrophore fingerprints on a set of compounds relative to a reference > compound? If so, how could this be done either within openbabel, > obspectrophore, or externally using some other program? Thank you. > > RJR > >
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