rdkit.DataStructs.VectCollection

Package rdkit :: Package DataStructs :: Module VectCollection |
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# Source Code for Module rdkit.DataStructs.VectCollection

      1  # $Id$
      2  #
      3  #  Copyright (C) 2005-2006 greg landrum and Rational Discovery LLC
      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  from __future__ import print_function
     12  import copy,struct,sys
     13  from rdkit.six.moves import cPickle
     14  from rdkit.six import iterkeys
     15  from rdkit import six
     16  from rdkit import DataStructs
     17
     18 -class VectCollection(object):
     19    """
     20
     21    >>> vc = VectCollection()
     22    >>> bv1 = DataStructs.ExplicitBitVect(10)
     23    >>> bv1.SetBitsFromList((1,3,5))
     24    >>> vc.AddVect(1,bv1)
     25    >>> bv1 = DataStructs.ExplicitBitVect(10)
     26    >>> bv1.SetBitsFromList((6,8))
     27    >>> vc.AddVect(2,bv1)
     28    >>> len(vc)
     29    10
     30    >>> vc.GetNumBits()
     31    10
     32    >>> vc[0]
     33    0
     34    >>> vc[1]
     35    1
     36    >>> vc[9]
     37    0
     38    >>> vc[6]
     39    1
     40    >>> vc.GetBit(6)
     41    1
     42    >>> list(vc.GetOnBits())
     43    [1, 3, 5, 6, 8]
     44
     45    keys must be unique, so adding a duplicate replaces the
     46    previous values:
     47    >>> bv1 = DataStructs.ExplicitBitVect(10)
     48    >>> bv1.SetBitsFromList((7,9))
     49    >>> vc.AddVect(1,bv1)
     50    >>> len(vc)
     51    10
     52    >>> vc[1]
     53    0
     54    >>> vc[9]
     55    1
     56    >>> vc[6]
     57    1
     58
     59    we can also query the children:
     60    >>> vc.NumChildren()
     61    2
     62    >>> cs = vc.GetChildren()
     63    >>> id,fp = cs[0]
     64    >>> id
     65    1
     66    >>> list(fp.GetOnBits())
     67    [7, 9]
     68    >>> id,fp = cs[1]
     69    >>> id
     70    2
     71    >>> list(fp.GetOnBits())
     72    [6, 8]
     73
     74    attach/detach operations:
     75    >>> bv1 = DataStructs.ExplicitBitVect(10)
     76    >>> bv1.SetBitsFromList((5,6))
     77    >>> vc.AddVect(3,bv1)
     78    >>> vc.NumChildren()
     79    3
     80    >>> list(vc.GetOnBits())
     81    [5, 6, 7, 8, 9]
     82    >>> vc.DetachVectsNotMatchingBit(6)
     83    >>> vc.NumChildren()
     84    2
     85    >>> list(vc.GetOnBits())
     86    [5, 6, 8]
     87
     88
     89    >>> bv1 = DataStructs.ExplicitBitVect(10)
     90    >>> bv1.SetBitsFromList((7,9))
     91    >>> vc.AddVect(1,bv1)
     92    >>> vc.NumChildren()
     93    3
     94    >>> list(vc.GetOnBits())
     95    [5, 6, 7, 8, 9]
     96    >>> vc.DetachVectsMatchingBit(6)
     97    >>> vc.NumChildren()
     98    1
     99    >>> list(vc.GetOnBits())
    100    [7, 9]
    101
    102
    103    to copy VectCollections, use the copy module:
    104    >>> bv1 = DataStructs.ExplicitBitVect(10)
    105    >>> bv1.SetBitsFromList((5,6))
    106    >>> vc.AddVect(3,bv1)
    107    >>> list(vc.GetOnBits())
    108    [5, 6, 7, 9]
    109    >>> vc2 = copy.copy(vc)
    110    >>> vc.DetachVectsNotMatchingBit(6)
    111    >>> list(vc.GetOnBits())
    112    [5, 6]
    113    >>> list(vc2.GetOnBits())
    114    [5, 6, 7, 9]
    115
    116    The Uniquify() method can be used to remove duplicate vectors:
    117    >>> vc = VectCollection()
    118    >>> bv1 = DataStructs.ExplicitBitVect(10)
    119    >>> bv1.SetBitsFromList((7,9))
    120    >>> vc.AddVect(1,bv1)
    121    >>> vc.AddVect(2,bv1)
    122    >>> bv1 = DataStructs.ExplicitBitVect(10)
    123    >>> bv1.SetBitsFromList((2,3,5))
    124    >>> vc.AddVect(3,bv1)
    125    >>> vc.NumChildren()
    126    3
    127    >>> vc.Uniquify()
    128    >>> vc.NumChildren()
    129    2
    130
    131
    132
    133    """
    134 -  def __init__(self):
    135      self.__vects = {}
    136      self.__orVect = None
    137      self.__numBits = -1
    138      self.__needReset=True
    139
    140
    141 -  def GetOrVect(self):
    142      if self.__needReset:
    143        self.Reset()
    144      return self.__orVect
    145    orVect = property(GetOrVect)
    146
    147 -  def AddVect(self,id,vect):
    148      self.__vects[id]=vect
    149      self.__needReset=True
    150
    151 -  def Reset(self):
    152      if not self.__needReset:
    153        return
    154      self.__orVect=None
    155      if not self.__vects:
    156        return
    157      ks = list(iterkeys(self.__vects))
    158      self.__orVect = copy.copy(self.__vects[ks[0]])
    159      self.__numBits = self.__orVect.GetNumBits()
    160      for i in range(1,len(ks)):
    161        self.__orVect |= self.__vects[ks[i]]
    162      self.__needReset=False
    163
    164 -  def NumChildren(self):
    165      return len(self.__vects.keys())
    166
    167 -  def GetChildren(self):
    168      return tuple(self.__vects.items())
    169
    170 -  def GetBit(self,id):
    171      if self.__needReset:
    172        self.Reset()
    173      return self[id]
    174 -  def GetNumBits(self):
    175      return len(self)
    176
    177 -  def GetOnBits(self):
    178      if self.__needReset:
    179        self.Reset()
    180      return self.__orVect.GetOnBits()
    181
    182 -  def DetachVectsNotMatchingBit(self,bit):
    183      items = list(self.__vects.items())
    184      for k,v in items:
    185        if not v.GetBit(bit):
    186          del(self.__vects[k])
    187          self.__needReset=True
    188
    189 -  def DetachVectsMatchingBit(self,bit):
    190      items = list(self.__vects.items())
    191      for k,v in items:
    192        if v.GetBit(bit):
    193          del(self.__vects[k])
    194          self.__needReset=True
    195
    196 -  def Uniquify(self,verbose=False):
    197      obls = {}
    198      for k,v in self.__vects.items():
    199        obls[k] = list(v.GetOnBits())
    200
    201      keys = list(self.__vects.keys())
    202      nKeys = len(keys)
    203      keep = list(self.__vects.keys())
    204      for i in range(nKeys):
    205        k1 = keys[i]
    206        if k1 in keep:
    207          obl1 = obls[k1]
    208          idx = keys.index(k1)
    209          for j in range(idx+1,nKeys):
    210            k2 = keys[j]
    211            if k2 in keep:
    212              obl2 = obls[k2]
    213              if obl1==obl2:
    214                keep.remove(k2)
    215
    216      self.__needsReset=True
    217      tmp = {}
    218      for k in keep:
    219        tmp[k] = self.__vects[k]
    220      if verbose: print('uniquify:',len(self.__vects),'->',len(tmp))
    221      self.__vects=tmp
    222
    223
    224 -  def __len__(self):
    225      if self.__needReset:
    226        self.Reset()
    227      return self.__numBits
    228 -  def __getitem__(self,id):
    229      if self.__needReset:
    230        self.Reset()
    231      return self.__orVect.GetBit(id)
    232
    233    #
    234    # set up our support for pickling:
    235    #
    236 -  def __getstate__(self):
    237      pkl = struct.pack('<I',len(self.__vects))
    238      for k,v in self.__vects.items():
    239        pkl += struct.pack('<I',k)
    240        p = v.ToBinary()
    241        l = len(p)
    242        pkl += struct.pack('<I',l)
    243        pkl += struct.pack('%ds'%(l),p)
    244      return pkl
    245
    246 -  def __setstate__(self,pkl):
    247      if six.PY3 and isinstance(pkl,str):
    248        pkl = bytes(pkl,encoding='Latin1')
    249
    250      self.__vects = {}
    251      self.__orVect = None
    252      self.__numBits = -1
    253      self.__needReset=True
    254      szI = struct.calcsize('I')
    255      offset = 0
    256      nToRead = struct.unpack('<I',pkl[offset:offset+szI])[0]
    257      offset += szI
    258      for i in range(nToRead):
    259        k = struct.unpack('<I',pkl[offset:offset+szI])[0]
    260        offset += szI
    261        l = struct.unpack('<I',pkl[offset:offset+szI])[0]
    262        offset += szI
    263        sz = struct.calcsize('%ds'%l)
    264        bv = DataStructs.ExplicitBitVect(struct.unpack('%ds'%l,pkl[offset:offset+sz])[0])
    265        offset += sz
    266        self.AddVect(k,bv)
    267
    268
    269
    270  #------------------------------------
    271  #
    272  #  doctest boilerplate
    273  #
    274 -def _test():
    275    import doctest,sys
    276    return doctest.testmod(sys.modules["__main__"])
    277
    278
    279  if __name__ == '__main__':
    280    import sys
    281    failed,tried = _test()
    282    sys.exit(failed)
    283