compare molecules to determine most similar conformations
FromPaul A. Wilson:Command line tool for comparing comma delimited data files using relative differences to determine the most similar conformations. Compsort compares the data files using relative difference, calculates a similarity score, sorts the scores in ascending order (lower values represent greater similarity), saves X number of low scores.
The data files produced by the user, must be comma delimited text files. Each file represents a unique molecule