pls  [pc=<number of PCs, defaults to the number of PCs of the current PLS model>]  \
    [scores={ NONE | X | Y | BOTH }; defaults to NONE]  \
    [calc_leverage={ YES | NO }; defaults to NO]  \
    [calc_field_contrib={ YES | NO }; defaults to NO]  \
    [file=<filename.sdf where results will be saved in SDF format>]


The pls keyword is used to generate a PLS model through the NIPALS algorithm [1], extracting the number of principal components specified by the pc parameter. PLS statistics (SDEC, r2) together with recalculated 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 print, plot and grid commands. The scores parameter, if specified, allows printing PLS X scores (scores=X, Y and both, respectively), while the calc_leverage parameter will trigger the printout of object leverages. The calc_field_contrib parameter will show the % contributions of individual MIFs to the PLS model. If the file parameter is specified, a file with the PLS statistics is generated in SDF format, ready to be imported in a molecular modeling software.


#the following command builds a PLS model extracting 5 principal components
pls  pc=5


  1. Wold, S.; Sjöström, M.; Eriksson, L. Chemometrics Intell. Lab. Syst. 2001, 58, 109-130.   DOI

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May 31. 2015 20:39:42

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