Source Code for Module rdkit.DataStructs.BitEnsemble

 1  # $Id: BitEnsemble.py 997 2009-02-25 06:12:43Z glandrum $ 
 2  # 
 3  # Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC 
 4  # 
 5  #   @@ All Rights Reserved  @@ 
 6  # 
 7  """ #DOC 
 8   
 9   
10  """ 
11   
12 -class BitEnsemble(object): 
13    """  used to store a collection of bits and score 
14    BitVects (or signatures) against them. 
15   
16    """ 
17 -  def __init__(self,bits=None): 
18      if bits is not None: 
19        self._bits = list(bits) 
20      else: 
21        self._bits = [] 
22 -  def SetBits(self,bits): 
23      self._bits = list(bits) 
24 -  def AddBit(self,bit): 
25      self._bits.append(bit) 
26 -  def GetBits(self): 
27      return tuple(self._bits) 
28 -  def GetNumBits(self): 
29      return len(self._bits) 
30   
31 -  def ScoreWithOnBits(self,other): 
32      """ other must support GetOnBits() """ 
33      obl = other.GetOnBits() 
34      cnt = 0 
35      for bit in self.GetBits(): 
36        if bit in obl: cnt += 1 
37      return cnt   
38       
39   
40 -  def ScoreWithIndex(self,other): 
41      """ other must support __getitem__() """ 
42      cnt = 0 
43      for bit in self.GetBits(): 
44        if other[bit]: cnt += 1 
45      return cnt   
46   
47   
48  if __name__=='__main__': 
49   
50    pass 
51