from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import rdFingerprintGenerator
from rdkit import rdBase
from rdkit import RDPaths
import os
rdBase.rdkitVersion
'2018.09.1'
mols = Chem.SDMolSupplier(os.path.join(RDPaths.RDDocsDir,'Book/data/cdk2.sdf'))
mols = [ mol for mol in mols if mol != None]
morgan_fp_gen = rdFingerprintGenerator.GetMorganGenerator()
fp01 = morgan_fp_gen.GetFingerprint(mols[0])
fp02 = AllChem.GetMorganFingerprintAsBitVect(mols[0],3)
fp01
<rdkit.DataStructs.cDataStructs.ExplicitBitVect at 0x10a8231c0>
fp02
<rdkit.DataStructs.cDataStructs.ExplicitBitVect at 0x10a825260>
dir(morgan_fp_gen)
['GetCountFingerprint', 'GetFingerprint', 'GetInfoString', 'GetSparseCountFingerprint', 'GetSparseFingerprint', '__class__', '__delattr__', '__dict__', '__dir__', '__doc__', '__eq__', '__format__', '__ge__', '__getattribute__', '__gt__', '__hash__', '__init__', '__init_subclass__', '__le__', '__lt__', '__module__', '__ne__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__', '__subclasshook__', '__weakref__']