rdkit.DataStructs package

Submodules

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>)

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)