No, after more thought (and actually trying it), I now realize that this won't work.
-- Rudy On Tue, Mar 17, 2020 at 6:58 PM Rudy Richardson <rjr...@umich.edu> wrote: > To whom it may concern: > > The spectrophore numbers generated by obspectrophore are decimal > fractions. Consequently, distances much be computed by metrics such as > Euclidean distances. Distance or similarity metrics such as Tanimoto > distance or Tanimoto similarity coefficients cannot be computed on the > spectrophores as they stand. > > However, would it be possible simply to multiply each set of spectrophore > numbers by a constant (e.g., 10^5) to convert all the numbers to integers > so that Tanimoto similarity coefficients could then be computed? > > Thanks. > > -- Rudy > > > >
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
