Package rdkit :: Package DataStructs
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Package DataStructs

source code

Submodules [hide private]

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, ''),]