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
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
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
One of the solutions is razi but it's for sqlalchemy
https://razi.readthedocs.org/en/latest/database_creation_tutorial.html
pozdrawiam
Adrian Jasiński
2013/10/23 George Papadatos gpapada...@gmail.com
Yes it does; many thanks!
I've just found the notebook I mentioned:
Thanks for pointing out this gap in the docs.
I just added a section to the cartridge documentation about using it from
Python that includes the mol_send() tip:
http://rdkit.readthedocs.org/en/latest/Cartridge.html#using-the-cartridge-from-python
At some point it's probably worth going back to
5 matches
Mail list logo
