compsort is a software program that compares molecules and identifies the most similar conformations. It enables users to quickly and accurately identify the similarities and differences between molecules, making it useful for a range of scientific applications.
The software compares the data files by using relative difference and calculates a similarity score. The output is then sorted in ascending order, with lower values representing greater similarity. The user can choose to save a specified number of low scores.
To use the software, the user must provide comma delimited text files, where each file represents a unique molecule. Each row in the 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 remaining columns should be numeric descriptors, such as distance space measurements.
Compsort then compares the rows between the files in a combinatorial way. The labels in the comparison are concatenated and saved with the scores for the set of rows. This feature enables users to identify the conformations that produced a specific similarity score.
Overall, compsort is a powerful tool for anyone looking to compare comma delimited data files, and its ability to calculate relative differences make it a valuable addition to any researcher's toolkit. The software is easy to use, and the output is well-organized, making it easy to interpret results quickly.
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