rdkit.DataStructs package

Submodules

• rdkit.DataStructs.BitEnsemble module
• rdkit.DataStructs.BitEnsembleDb module
• rdkit.DataStructs.BitUtils module
• rdkit.DataStructs.HierarchyVis module
• rdkit.DataStructs.LazySignature module
• rdkit.DataStructs.TopNContainer module
• rdkit.DataStructs.UnitTestBitEnsemble module
• rdkit.DataStructs.UnitTestDocTests module
• rdkit.DataStructs.UnitTestTopNContainer module
• rdkit.DataStructs.UnitTestcBitVect module
• rdkit.DataStructs.VectCollection module
• rdkit.DataStructs.test_list module

Module contents

Module containing an assortment of functionality for basic data structures.

At the moment the data structures defined are:

Bit Vector classes (for storing signatures, fingerprints and the like:

• ExplicitBitVect: class for relatively small (10s of thousands of bits) or

  dense bit vectors.

• SparseBitVect: class for large, sparse bit vectors

DiscreteValueVect: class for storing vectors of integers SparseIntVect: class for storing sparse vectors of integers

rdkit.DataStructs.FingerprintSimilarity(fp1, fp2, metric=<Boost.Python.function object at 0x2ed5f30>)

returns the calculated similarity between two fingerprints, handles any folding that may need to be done to ensure that they are compatible

rdkit.DataStructs.FoldToTargetDensity(fp, density=0.3, minLength=64)