Package rdkit :: Package Chem :: Module ReducedGraphs
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Source Code for Module rdkit.Chem.ReducedGraphs

 1  # $Id$ 
 2  # 
 3  #  Copyright (c) 2013 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  # Created by Greg Landrum, July 2013 
12   
13  import numpy 
14  from rdkit.Chem.rdReducedGraphs import * 
15   
16 -def TanimotoSimilarity(arr1,arr2):
17 numer = arr1.dot(arr2) 18 if numer==0.0: 19 return 0.0 20 denom = arr1.dot(arr1)+arr2.dot(arr2)-numer 21 if denom==0.0: 22 return 0.0 23 return numer/denom
24