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.
Compsort is a powerful command line tool that allows users to compare comma delimited data files, utilizing relative differences to determine the most similar conformations.
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.
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.
What's New
Version 1.01: N/A