EuklidianComparison

Example application for comparing molecules. Molecules can be compared using descriptor values (euklidian distance).

Options

sh euklComparison.sh typeTarget targetFile typeToCompare toCompareFile descriptorFile outputFile identifier

typeTarget

Input/Output type of the target file.

targetFile

Target file (size T). This file will be loaded into the memory.

typeToCompare

Input/Output type of the file to which the target file will be compared.

toCompareFile

Comparison file (size C). This file will be loaded from file and can be huge.

descriptorFile

These descriptors will be used for comparing molecules.This must be a list of native value descriptors.

outputFile

The output file for the euklidian distances. This will be a matrix of size T*C.

identifier

The molecule identifier of the molecules in the comparison file which will be the first entry in every line.