Yes it does; many thanks!
I've just found the notebook I mentioned:
http://nbviewer.ipython.org/4316426/
(Scroll to bottom)
I prefer Greg's first solution though, as it avoids the conversion from smiles
completely.
Best,
George
Sent from my gPad
> On 23 Oct 2013, at 20:39, JP <jeanpaul.ebe...@inhibox.com> wrote:
>
> 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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