Virtual Computational Chemistry Laboratory

Method description Configuration file Data matrix file Model file Result files


Data matrix file

Data matrix file (default: data) contains the descriptor and activity values for calculation. It has the following format:
 

Number of lines

Value

Description

1

N

Number of compound rows (ignored, value should match the ROWS parameter in configuration file)

1
(if VARIABLE_NAMES=1)

DSCNAMES

 Descriptor and activity column names (tab-delimited)

ROWS

NAME,
X1..XN, Y

Whitespace-delimited values: compound name (if NAMES=1), descriptor values, activity value (if MODE=Calibrate or Validate)


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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