pca  [pc=<number of PCs which should be extracted; defaults to 5>]  \
    [file=<filename.sdf where results will be saved in SDF format>]


The pca keyword is used to perform a Principal Component Analysis (PCA) using the NIPALS algorithm [1]. By default, 5 principal components (PC) are extracted. The values of the scores are printed on the main output. Additional information about the PCA analysis may subsequently be requested through the grid and plot keywords. Additionally, if the file parameter is specified, a file with the PCA statistics is generated in SDF format, ready to be imported in a molecular modeling software.


# the following command performs a PCA extracting 5 principal components
pca  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 20:39:48

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