Does the following help you george?
http://comments.gmane.org/gmane.science.chemistry.rdkit.user/860
On 23 October 2013 17:11, George Papadatos <gpapada...@gmail.com> wrote:
> Hi RDKitters,
> I must have seen this in an ipython notebook but can't find it right now:
> If I have a table of rdkit mols generated by the cartridge, is there a way
> to retrieve them using a psycopg2 connection within python - ideally inside
> a pandas dataframe?
>
> I've got this snippet:
> import pandas as pd
> import psycopg2
> conn = psycopg2.connect("port=5432 user=chembl dbname=chembl_17")
> data = pd.read_sql(sql, conn)
>
> ...but I'm missing the step where I retrieve rdkit mol objects somehow
> instead of smiles.
>
> Many thanks in advance,
> George
>
>
>
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Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from
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