Hi there RDKitters,
I have an rdkit enabled database - with a table which contains a "mol"
column (called rdkitmol).
I am using the python database driver psycopg2 to access this table from a
python program.
My question is: Is there a way how to use the "mol" object in the DB as an
rdkit mol in python directly?
I was thinking I could do something like:
cur.execute("SELECT rdkitmol FROM molecule LIMIT 5;")
> for t in cur:
> print t[0]
> print Descriptors.MolWt(t[0])
But this doesn't work as t[0] is not of the correct type (i.e.
rdkit.Chem.rdchem.Mol).
Of course, I could use the rdkitmol smiles to create an
rdkit.Chem.rdchem.Mol instance in python (e.g. Chem.MolFromSmiles) but I
was wondering if there was a more efficient way to do this as presumably
the "mol" column stores an instance of the rdkit.Chem.rdchem.Mol already.
Or am I off? Can someone elucidate on the underlying datatype?
Hope you had a good holiday Greg!
Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
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