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)

property orVect