rdkit.Chem.Pharm2D package

Submodules

• rdkit.Chem.Pharm2D.Generate module
  • Gen2DFingerprint()
• rdkit.Chem.Pharm2D.Gobbi_Pharm2D module
• rdkit.Chem.Pharm2D.Matcher module
  • GetAtomsMatchingBit()
  • MatchError
• rdkit.Chem.Pharm2D.SigFactory module
  • SigFactory
    • SigFactory.GetBins()
    • SigFactory.GetBitDescription()
    • SigFactory.GetBitDescriptionAsText()
    • SigFactory.GetBitIdx()
    • SigFactory.GetBitInfo()
    • SigFactory.GetFeatFamilies()
    • SigFactory.GetMolFeats()
    • SigFactory.GetNumBins()
    • SigFactory.GetSigSize()
    • SigFactory.GetSignature()
    • SigFactory.Init()
    • SigFactory.SetBins()
• rdkit.Chem.Pharm2D.Utils module
  • BinsTriangleInequality()
  • CountUpTo()
  • GetAllCombinations()
  • GetIndexCombinations()
  • GetPossibleScaffolds()
  • GetTriangles()
  • GetUniqueCombinations()
  • GetUniqueCombinations_new()
  • NumCombinations()
  • OrderTriangle()
  • ScaffoldPasses()
  • UniquifyCombinations()

Module contents

module with functionality for 2D pharmacophores

rdkit.Chem.Pharm2D.DefaultSigFactory(fdefFile=None, minPointCount=2, maxPointCount=3, bins=[(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8), (8, 100)])