compsort

compsort 1.01

Free
compare molecules to determine most similar conformations
 
1.01 (See all)
Paul A. Wilson

Command line tool for comparing comma delimited data files using relative differences to determine the most similar conformations. Compsort compares the data files using relative difference, calculates a similarity score, sorts the scores in ascending order (lower values represent greater similarity), saves X number of low scores. 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. Future work includes: adding GUI interface posting paper on my 3D pharmacophore modeling algorithm A parallel version using MPI
What's new in this version:
fixed a couple minor compiler warnings added reporting of calculation time for set of combinatorial calculations in addition to the previously reported sort time increased compiler optimization level of the binary

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