Package rdkit :: Package ML :: Module MatOps
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Source Code for Module rdkit.ML.MatOps

 1  # $Id$ 
 2  # 
 3  #  Copyright (C) 2000-2006  greg Landrum 
 4  # 
 5  #   @@ All Rights Reserved @@ 
 6  #  This file is part of the RDKit. 
 7  #  The contents are covered by the terms of the BSD license 
 8  #  which is included in the file license.txt, found at the root 
 9  #  of the RDKit source tree. 
10  # 
11  """ Matrix operations which may or may not come in handy some day 
12   
13   
14    **NOTE**: the two functions defined here have been moved to ML.Data.Stats 
15   
16  """ 
17  from __future__ import print_function 
18  from rdkit.ML.Data import Stats 
19   
20  FormCovarianceMatrix = Stats.FormCovarianceMatrix 
21  PrincipalComponents = Stats.PrincipalComponents 
22   
23  if __name__ == '__main__': 
24    import sys 
25    import files 
26   
27    fileN = sys.argv[1] 
28    iV,dV = files.ReadDataFile(fileN) 
29    eVals,eVects=PrincipalComponents(iV) 
30    print('eVals: ', eVals) 
31    print('eVects:', eVects) 
32