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Data matrix file
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Data matrix file (default: data) contains the descriptor and activity values for calculation. It has the following format:
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Number of lines
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Value
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Description
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1
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N
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Number of compound rows (ignored, value should match
the ROWS parameter in configuration file)
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1
(if VARIABLE_NAMES=1)
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DSCNAMES
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Descriptor and
activity column names (tab-delimited) |
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ROWS
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NAME,
X1..XN, Y
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Whitespace-delimited values: compound name (if NAMES=1),
descriptor values, activity value (if MODE=Calibrate
or Validate)
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Activity names and values are to be specified
in calibration (MODE=0) and validation (MODE=2) modes. Number of
descriptor columns must be given by the INPUTS configuration record.
Number of compound rows must be given by the ROWS configuration
record.
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