compsortall

Compsortall is a helpful command line tool that enables users to easily compare comma delimited data files utilizing relative differences in order to determine the most similar conformations. By comparing data files using relative differences, Compsortall is able to calculate a similarity score, which it then sorts out of core in ascending order (with lower values representing a greater degree of similarity).

This valuable software saves all of the scores in a text file, making it easy to reference and keep track of data. In order to use Compsortall, users must input comma delimited text files that represent unique molecules. Each row in a file represents a distinct conformation of the molecule, with the first column being a label that is unique to the conformation it represents. The remaining columns are comprised of numeric descriptors, such as distance space measurements.

Compsortall compares rows combinatorially between different files, concatenating the labels in order to save them alongside the scores for the set of rows. Finally, Compsortall provides a reliable way to determine the conformations that led to a specific similarity score, making it an incredibly helpful tool for data comparison and analysis.