Re: [Rdkit-discuss] Export pandas DataFrame to xlsx with molecule images

Hi Samo, I don't think you need temporary files at all; have you tried something like this? from cStringIO import StringIO image_file = StringIO() img = Draw.MolToImage(row[molCol], size=size) img.save(image_file, format='PNG') image_data = image_file.getvalue() Grégori On 03. 11. 14 21:44,

Re: [Rdkit-discuss] Export pandas DataFrame to xlsx with molecule images

Hi Grégori, I tried exactly what you suggested already yesterday but it didn't work. I did find a solution after some fiddling and now it works. https://github.com/rdkit/rdkit/pull/371/files Thanks! On Tue, Nov 4, 2014 at 9:32 AM, Grégori Gerebtzoff greg...@gerebtzoff.com wrote: Hi Samo,

[Rdkit-discuss] Torsion fingerprint deviation

Dear all, I’m happy to announce that the torsion fingerprint deviation (TFD) developed in Rarey’s group (J. Chem. Inf. Model., 52, 1499, 2012) are now available in the Python part of the RDKit. Thanks a lot to Gregori and Ilenia (+ Christin Schäfer) for their help at the UGM Hackathon to