rdkit.Chem.AtomPairs.Sheridan module — The RDKit 2016.09.1 documentation

# rdkit.Chem.AtomPairs.Sheridan module

Contains an implementation of Physicochemical property fingerprints, as described in: Kearsley, S. K. et al. “Chemical Similarity Using Physiochemical Property Descriptors.” J. Chem.Inf. Model. 36, 118-127 (1996)

The fingerprints can be accessed through the following functions: - GetBPFingerprint - GetBTFingerprint

`rdkit.Chem.AtomPairs.Sheridan.` `AssignPattyTypes`(mol, defns=None)

      >>> from rdkit import Chem
      >>> AssignPattyTypes(Chem.MolFromSmiles('OCC(=O)O'))
      ['POL', 'HYD', 'OTH', 'ANI', 'ANI']

`rdkit.Chem.AtomPairs.Sheridan.` `GetBPFingerprint`(mol, fpfn=<Boost.Python.function object at 0x2fd29f0>)

      >>> from rdkit import Chem
      >>> fp = GetBPFingerprint(Chem.MolFromSmiles('OCC(=O)O'))
      >>> fp.GetTotalVal()
      10
      >>> nze=fp.GetNonzeroElements()
      >>> sorted([(k,v) for k,v in nze.items()])
      [(32834, 1), (49219, 2), (98370, 2), (98401, 1), (114753, 2), (114786, 1), (114881, 1)]

`rdkit.Chem.AtomPairs.Sheridan.` `GetBTFingerprint`(mol, fpfn=<Boost.Python.function object at 0x2f696e0>)

      >>> from rdkit import Chem
      >>> mol = Chem.MolFromSmiles('OCC(N)O')
      >>> AssignPattyTypes(mol)
      ['POL', 'HYD', 'HYD', 'CAT', 'POL']
      >>> fp = GetBTFingerprint(mol)
      >>> fp.GetTotalVal()
      2
      >>> nze=fp.GetNonzeroElements()
      >>> sorted([(k,v) for k,v in nze.items()])
      [(538446850..., 1), (538446852..., 1)]