Package rdkit :: Package DataStructs

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# Package DataStructs

source code

Submodules | [hide private]

- rdkit.DataStructs.BitEnsemble: #DOC
- rdkit.DataStructs.BitEnsembleDb: This functionality gets mixed into the BitEnsemble class
- rdkit.DataStructs.BitUtils
- rdkit.DataStructs.HierarchyVis: functionality for drawing hierarchical catalogs on sping...
- rdkit.DataStructs.LazySignature
- rdkit.DataStructs.TopNContainer
- rdkit.DataStructs.VectCollection

Functions | [hide private]

FingerprintSimilarity(fp1, fp2, metric=TanimotoSimilarity) 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, ''), (`...``

Imports: rdBase, cDataStructs

Function Details | [hide private]

### FingerprintSimilarity(fp1, fp2, metric=TanimotoSimilarity)

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, ''),]