Package rdkit :: Package DataStructs
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Package DataStructs

source code

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

Submodules [hide private]

Functions [hide private]
 
FingerprintSimilarity(fp1, fp2, metric=<Boost.Python.function object at 0x256b570>)
returns the calculated similarity between two fingerprints,...
source code
 
FoldToTargetDensity(fp, density=0.3, minLength=64) source code
Variables [hide private]
  __doc__ = cDataStructs.__doc__
  similarityFunctions = [('Tanimoto', TanimotoSimilarity, ''), (...
  __package__ = 'rdkit.DataStructs'

Imports: rdBase, cDataStructs, AllBitSimilarity, AllProbeBitsMatch, AsymmetricSimilarity, BitUtils, BitVectToBinaryText, BitVectToFPSText, BitVectToText, BraunBlanquetSimilarity, BulkAllBitSimilarity, BulkAsymmetricSimilarity, BulkBraunBlanquetSimilarity, BulkCosineSimilarity, BulkDiceSimilarity, BulkKulczynskiSimilarity, BulkMcConnaugheySimilarity, BulkOnBitSimilarity, BulkRogotGoldbergSimilarity, BulkRusselSimilarity, BulkSokalSimilarity, BulkTanimotoSimilarity, BulkTverskySimilarity, ComputeL1Norm, ConvertToExplicit, ConvertToNumpyArray, CosineSimilarity, CreateFromBinaryText, CreateFromBitString, CreateFromFPSText, DiceSimilarity, DiscreteValueType, DiscreteValueVect, ExplicitBitVect, FoldFingerprint, InitFromDaylightString, IntSparseIntVect, KulczynskiSimilarity, LongSparseIntVect, McConnaugheySimilarity, NumBitsInCommon, OffBitProjSimilarity, OffBitsInCommon, OnBitProjSimilarity, OnBitSimilarity, OnBitsInCommon, RogotGoldbergSimilarity, RusselSimilarity, SokalSimilarity, SparseBitVect, TanimotoSimilarity, TopNContainer, TverskySimilarity, UIntSparseIntVect, ULongSparseIntVect


Function Details [hide private]

FingerprintSimilarity(fp1, fp2, metric=<Boost.Python.function object at 0x256b570>)

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


Variables Details [hide private]

similarityFunctions

Value:
[('Tanimoto', TanimotoSimilarity, ''), ("Dice", DiceSimilarity, ''), (\
"Cosine", CosineSimilarity, ''), ("Sokal", SokalSimilarity, ''), ("Rus\
sel", RusselSimilarity, ''), ("RogotGoldberg", RogotGoldbergSimilarity\
, ''), ("AllBit", AllBitSimilarity, ''), ("Kulczynski", KulczynskiSimi\
larity, ''), ("McConnaughey", McConnaugheySimilarity, ''), ("Asymmetri\
c", AsymmetricSimilarity, ''), ("BraunBlanquet", BraunBlanquetSimilari\
ty, ''),]