predict  [pc=<number of PCs, defaults to the number of PCs of the current PLS model]  \
    [scores={NONE | X}; defaults to NONE]  \
    [file=<filename.sdf where results will be saved in SDF format>]


The predict keyword is used to predict the activity values of an external test set using the pseudo-coefficients obtained by a previously generated PLS model. The number of principal components specified by the pc parameter will be used. SDEP statistics as well as predicted values as a function of the number of PCs are printed on the main output, and can be subsequently be printed or plotted through the plot command. The scores parameter, if specified, allows printing predicted PLS X scores. Additionally, if the file parameter is specified, a file with the predicted values is generated in SDF format, ready to be imported in a molecular modeling software.


#the following command predicts values for an external test set on the basis of a previously generated PLS model; the first 3 principal components are taken into account
predict  pc=3

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Last update:
May 31. 2015 20:39:42

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