compare molecules to determine most similar conformations
Command line tool for comparing comma delimited data files using relative differences to determine the most similar conformations. Compsortall compares the data files using relative difference, calculates a similarity score, sorts the scores out of core in ascending order (lower values represent greater similarity), saves all scores in a text file. The data files produced by the user, must be comma delimited text files. Each file represents a unique molecule. Each row in a file represents a unique conformation of the molecule. The first column in the data file must be a label unique to the conformation represented by the row. The rest of the columns are numeric descriptors, such as distance space measurements. The rows are compared combinatorially between files. The labels in comparison are concatenated and saved with the scores for the set of rows. This provides a way to identify the conformations which produced a given similarity score.