# $Id$ # # Copyright (C) 2000-2006 greg Landrum # # @@ All Rights Reserved @@ # This file is part of the RDKit. # The contents are covered by the terms of the BSD license # which is included in the file license.txt, found at the root # of the RDKit source tree. # """ Matrix operations which may or may not come in handy some day **NOTE**: the two functions defined here have been moved to ML.Data.Stats """ from __future__ import print_function from rdkit.ML.Data import Stats FormCovarianceMatrix = Stats.FormCovarianceMatrix PrincipalComponents = Stats.PrincipalComponents if __name__ == '__main__': import sys import files fileN = sys.argv[1] iV,dV = files.ReadDataFile(fileN) eVals,eVects=PrincipalComponents(iV) print('eVals: ', eVals) print('eVects:', eVects)