rdkit.DataStructs.VectCollection module

class rdkit.DataStructs.VectCollection.VectCollection

Bases: object

>>> vc = VectCollection()
>>> bv1 = DataStructs.ExplicitBitVect(10)
>>> bv1.SetBitsFromList((1,3,5))
>>> vc.AddVect(1,bv1)
>>> bv1 = DataStructs.ExplicitBitVect(10)
>>> bv1.SetBitsFromList((6,8))
>>> vc.AddVect(2,bv1)
>>> len(vc)
10
>>> vc.GetNumBits()
10
>>> vc[0]
0
>>> vc[1]
1
>>> vc[9]
0
>>> vc[6]
1
>>> vc.GetBit(6)
1
>>> list(vc.GetOnBits())
[1, 3, 5, 6, 8]

keys must be unique, so adding a duplicate replaces the previous values: >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((7,9)) >>> vc.AddVect(1,bv1) >>> len(vc) 10 >>> vc[1] 0 >>> vc[9] 1 >>> vc[6] 1

we can also query the children: >>> vc.NumChildren() 2 >>> cs = vc.GetChildren() >>> id,fp = cs[0] >>> id 1 >>> list(fp.GetOnBits()) [7, 9] >>> id,fp = cs[1] >>> id 2 >>> list(fp.GetOnBits()) [6, 8]

attach/detach operations: >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((5,6)) >>> vc.AddVect(3,bv1) >>> vc.NumChildren() 3 >>> list(vc.GetOnBits()) [5, 6, 7, 8, 9] >>> vc.DetachVectsNotMatchingBit(6) >>> vc.NumChildren() 2 >>> list(vc.GetOnBits()) [5, 6, 8]

>>> bv1 = DataStructs.ExplicitBitVect(10)
>>> bv1.SetBitsFromList((7,9))
>>> vc.AddVect(1,bv1)
>>> vc.NumChildren()
3
>>> list(vc.GetOnBits())
[5, 6, 7, 8, 9]
>>> vc.DetachVectsMatchingBit(6)
>>> vc.NumChildren()
1
>>> list(vc.GetOnBits())
[7, 9]

to copy VectCollections, use the copy module: >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((5,6)) >>> vc.AddVect(3,bv1) >>> list(vc.GetOnBits()) [5, 6, 7, 9] >>> vc2 = copy.copy(vc) >>> vc.DetachVectsNotMatchingBit(6) >>> list(vc.GetOnBits()) [5, 6] >>> list(vc2.GetOnBits()) [5, 6, 7, 9]

The Uniquify() method can be used to remove duplicate vectors: >>> vc = VectCollection() >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((7,9)) >>> vc.AddVect(1,bv1) >>> vc.AddVect(2,bv1) >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((2,3,5)) >>> vc.AddVect(3,bv1) >>> vc.NumChildren() 3 >>> vc.Uniquify() >>> vc.NumChildren() 2

AddVect(idx, vect)

DetachVectsMatchingBit(bit)

DetachVectsNotMatchingBit(bit)

GetBit(idx)

GetChildren()

GetNumBits()

GetOnBits()

GetOrVect()

NumChildren()

Reset()

Uniquify(verbose=False)

orVect