Hi Paul,
The Draw modules also contains a "ReactionToImage" function;
Your MMP can be read as a reaction.
Hope this helps further!
Grégori
Date: Thu, 8 May 2014 16:31:32 +0200
> From: paul.czodrow...@merckgroup.com
> Subject: [Rdkit-discuss] Chem.PandasTools
> To: rdkit-discuss@lists.sourceforge.net
> Message-ID:
> <
> ofc0c168e1.8dc7f4cf-onc1257cd2.004f2cec-c1257cd2.004fc...@merck.de>
> Content-Type: text/plain; charset="US-ASCII"
>
> Dear RDKitters,
>
> I started to play around with the great Chem.PandasTool contribution
> provided by Nicholas and Samo.
>
> Given such a data frame:
> "
> Transformation npairs
> 1 [*:1][H]>>[*:1]C 5
> "
>
> how do I depict the molecular transformation in the dataframe?
>
>
> I guess that I somehow have to integrate this function
> "
> def showLine_MMP(in_string):
> f = in_string.split("\t")
> LHS = Chem.MolFromSmiles(f[0].split(">>")[0])
> RHS = Chem.MolFromSmiles(f[0].split(">>")[1])
> mols.append(LHS)
> mols.append(RHS)
> return Draw.MolsToGridImage(mols,molsPerRow=2)
> "
>
> but I'm not sure how to accomplish this.
>
>
> Cheers & Thanks,
> Paul
>
>
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