The compsortall software is designed to compare molecules and identify the most similar conformations. It allows users to easily determine structural similarities between molecules which can aid in drug discovery and analysis.
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.
Version 1.01: N/A