TARIS-Matrices

TARIS-Matrices

Produces a text file containing distance and similiraty matrices
for a given set of molecules, taking as parameters a text file with
the list of .cube files for each molecule, the initial cutoff, the
final cutoff and the step-size for the scan

Syntax:
   $ TARIS-Matrices -i list [PARAMETERS]

Required parameters:
   -i   list
           This is the name of the file containing the name of the
           cube/gml files to be analyzed

Optional parameters:
   -t   format
           Specifies the input data type: cube or gml files
           (default=cube)
   -b   cutoffBegin
           Initial cutoff for the scan
           (default=-0.1)
   -e   cutoffEnd
           Final cutoff for the scan
           (default=-0.07)
   -s   stepSize
           Step-size for the scan
           (default=-0.005)
   -m   type
           Type of matrix to be generated: distance, similarity or both
           (default=both)
   -o   output
           Name of the output file
           (default=screen)

For example:
   Generating matrices from .cube files
      $ find . -name "*.cube" > list
      $ TARIS-Matrices -i list -o matrices.dat
   Generating matrices from .gml files
      $ find . -name "*.gml" > list
      $ TARIS-Matrices -i list -type gml -o matrices.dat