JOELib Tutorial: A Java based cheminformatics/computational chemistry package | ||
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Example application for calculating the statistic of the descriptor entries in a multiple molecule file.
sh statistic.sh inputType inputFile outputFile
inputType
Input/Output type of the molecule file with descriptor values.inputFile
The input file.outputFile
The output file.Note that for a filname e.g. test.sdf the statistic and the descriptor binning will be always stored in the files test.sdf.statistic and test.sdf.binning independently from the given output file in the command line.