more comments in bitstring-hex-encode.py

demo/bitstring-hex-encode.py

@@ -5,37 +5,45 @@
 
 # reading data
 store = pd.HDFStore('/data/bigchem/data/example50K-hex.h5', )
-
 workingSet = store.select('data', start=0, stop=1000)
 print workingSet.head(5)
-
-
 example = workingSet.iloc[0].RDK5FPhex
 print(example)
 
+
+
 # length 256 i.e 4bit x 256 = 1024
 print(len(example))
 
+
+
 #recover original bitstring
 exampleBit = bitstring.BitArray(hex=example).bin
-
 print(exampleBit)
 
+
+
 # calculate fingerprint
 mol = Chem.MolFromSmiles("CC1C(C)C(C(CC#N)C=C)C1C")
 originalBit = Chem.RDKFingerprint(mol, maxPath=5, fpSize=1024, nBitsPerHash=2).ToBitString()
 
+
+
 # verify that they are equal
 print(exampleBit == originalBit)
 
 
+
 #example of encoding to hex
 def Hexifier(smi):
  return bitstring.BitArray(bin=Chem.RDKFingerprint(mol, maxPath=5, fpSize=1024).ToBitString()).hex
 
 
+#run hex encoding function
 print(Hexifier(mol))
 
+
+
 #verify that hex is identical
 originalhex = Hexifier(mol)
 print(example == originalhex)