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
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