Re: [Rdkit-discuss] In a pickle with pandas

[Jincai Yang]

Hi, Tim,
PandasTools.RenderImagesInAllDataFrames(images=True)solve the problem.
Here is a jupyter notebook example.rdkit 2020.03.2 pandas 1.0.3




------------------ Original ------------------
From:&nbsp;"Tim Dudgeon"<tdudgeon...@gmail.com&gt;;
Date:&nbsp;Mon, Mar 30, 2020 10:02 PM
To:&nbsp;
Cc:&nbsp;"RDKit Discuss"<rdkit-discuss@lists.sourceforge.net&gt;;
Subject:&nbsp;Re: [Rdkit-discuss] In a pickle with pandas



Strange. It's just started working now.

I can't explain it.


On 30/03/2020 08:30, Markus Heller wrote:
&gt; 
&gt; Probably not the reason, but there was an older version of pandas, 
&gt; 0.24 IIRC, that dinner render the molecules correctly.
&gt;
&gt; Can you perform calculations on the mol objects?
&gt;
&gt;&gt; On Mar 29, 2020, at 4:07 AM, Tim Dudgeon <tdudgeon...@gmail.com&gt; 
wrote:
&gt;&gt;
&gt;&gt; 
&gt;&gt;
&gt;&gt; I'm finding that if I create a pandas dataframe using 
&gt;&gt; PandasTools.LoadSDF() and then write the dataframe out using 
&gt;&gt; df.to_pickle() then I can read that pickle back in as a dataframe, 
&gt;&gt; but the RDKit molecules don't get handled correctly.
&gt;&gt;
&gt;&gt; Is there a way to fix this?
&gt;&gt;
&gt;&gt; <efjecocmbbcdcbhc.png&gt;
&gt;&gt;
&gt;&gt;
&gt;&gt; _______________________________________________
&gt;&gt; Rdkit-discuss mailing list
&gt;&gt; Rdkit-discuss@lists.sourceforge.net
&gt;&gt; https://lists.sourceforge.net/lists/listinfo/rdkit-discuss


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