Hi all,
I think you could use something like that for sfp's:
In [24]: m = Chem.MolFromSmiles('c1ccccc1')
In [25]: fp = AllChem.GetMorganFingerprint(m,2)
In [26]: cur.execute("select morgan_fp('c1ccccc1')")
In [27]: row = cur.fetchone()
In [28]: row[0]
Out[28]:
'\\x0100000004000000ffffffff030000004034df05060000008511bda406000000515fd9bf06000000'
In [29]: import binascii
In [30]: bin_fp = binascii.unhexlify(row[0][2:]) # remove leading \\x from
string
In [31]: from rdkit import DataStructs
In [32]: nfp = DataStructs.UIntSparseIntVect(bin_fp)
In [33]: nfp == fp
Out[33]: True
The problem is that you have to know which kind of fingerprint you're
retrieving from the database in order to use the correct DataStructs type (In
[32]).
For example, morgan fp uses UIntSparseIntVect while the atom pair fp uses
IntSparseIntVect.
/ Daniel
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