Dear Riccardo,
upps, that did the job!
Thanks!
Bur I have another:
>>> import os
>>> from rdkit import RDConfig
>>> sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf')
>>> frame =
PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',includeFingerprints=True)
>>> frame[['Molecule']].head(2)
==>
"
Molecule
0 <img src="
data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAIAAAD2HxkiAAA
[...]
"
>>> frame[['SMILES']].head(2)
"
SMILES
0 CC1=CC(=O)C=CC1=O
1 c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
"
Cheers & Thanks,
Paul
From: Riccardo Vianello <[email protected]>
To: [email protected],
Date: 26.09.2014 09:13
Subject: Re: [Rdkit-discuss] Weird iPython PandasTools notebook
look&feel
Hi Paul,
I'm not a regular pandas user, so this comment could be misplaced, but
from this output:
On Fri, Sep 26, 2014 at 9:02 AM, <[email protected]> wrote:
>>> frame.info # doctest: +SKIP
<bound method DataFrame.info of <class 'pandas.core.frame.DataFrame'>
it looks like you might be looking at the textual representation of the
frame.info method, instead of calling it and look at its output with
frame.info(). Is this intended?
Best regards,
Riccardo
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